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1
FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
H. Saleem , S. Subashchandrabose , Y. Erdogdu , V. Thanikachalam , J. Jayabharathi
Konu :
FT-IR, FT-Raman, TED, NBO, (E)-2HBA3IPA)
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters were calculated by using B3LYP/6-31G(d,p) basis set. The hyperconjugative interaction energy (E-(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. First order hyperpolarizability (beta(o)) was calculated. The band gap energy was analyzed by UV-Visible recorded spectra and compared with theoretical band gap TD-DFT/B3LYP/6-31G(d,p) values. The intra-molecular hydrogen bonding interaction was identified between nitrogen and hydroxyl hydrogen (N center dot center dot center dot H-O). (C) 2012 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
Sınıflandırma :
Kimya %96
2
An experimental and theoretical study of molecular structure and vibrational spectra of 3-and 4-pyridineboronic acid molecules by density functional theory calculations
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M. Kurt , T. R. Sertbakan , M. Ozduran
Konu :
pyridineboronic acid, IR and Raman spectra, DFT, B3LYP
Yıl :
2008
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were recorded in the solid phase. The structural and spectroscopic analysis of the p3 and p4 acids were made by using density functional harmonic calculations. Both p3 and p4 only one form was most stable using B3LYP level with the 6-31G(d), 6-31G(d,p), 6-311G(d), 6-311G(d,p) and 6-311++G(d,p) basis sets. Selected experimental bands were assigned based on the scaled theoretical wavenumbers. Finally, geometric parameters, infrared and Raman bands and intensities were compared with experimental data of the molecules. (C) 2007 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
3
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
A. Usha Rani , N. Sundaraganesan , M. Kurt , M. Cinar , M. Karabacak
Konu :
FT-IR, FT-Raman, H-1 NMR, C-13 NMR, TED, 4-Chloro-N-methylaniline
Yıl :
2010
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments of all the vibrational mode were performed on the basis of the total energy distributions (TED). C-13 and H-1 NMR chemical shifts results were given and are in agreement with the corresponding experimental values. The theoretically constructed FT-IR and FT-Raman spectra exactly coincides with experimental one. (C) 2010 Elsevier B.V. All rights reserved. Scientific and Technological Research Council of TURKEY (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [BIDEB-2221] The visit of Dr. N. Sundaragnesan, to Ahi Evran University was facilitated by Scientific and Technological Research Council of TURKEY (TUBITAK) BIDEB-2221.

ISSN: 1386-1425
Sınıflandırma :
Fizik %42
4
The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mehmet Karabacak , Zuhre Calisir , Mustafa Kurt , Etem Kose , Ahmet Atac
Konu :
Ethyl-6-chloro-nicotinate, DFT and TD-DFT, FT-IR, FT-Raman and dispersive Raman spectra, NMR, NLO NBO and MEP
Yıl :
2016
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. H-1 and C-13 nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from OFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. H-1 and C-13 NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. (C) 2015 Elsevier B.V. All rights reserved. Celal Bayar UniversityCelal Bayar University [FBE-2011/70] This work was supported by the Celal Bayar University Research fund through research Grant No.: FBE-2011/70.

ISSN: 1386-1425
5
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
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Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M. Karabacak , M. Kurt , M. Cinar , S. Ayyappan , S. Sudha , N. Sundaraganesan
Konu :
DFT, Vibrational spectra, UV-vis analysis, First order hyperpolarizability, HOMO-LUMO, 3-Aminobenzophenone
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 400-4000 cm(-1) and with Fourier Transform Raman spectrum in the region of 50-4000 cm(-1). Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. (C) 2012 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
6
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method
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Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
S. Subashchandrabose , H. Saleem , Y. Erdogdu , G. Rajarajan , V. Thanikachalam
Konu :
FT-Raman, FT-IR, TED, NBO, Band gap, PDPO
Yıl :
2011
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (POPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the pi-pi* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. (C) 2011 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
Sınıflandırma :
Kimya %82
7
Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane
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DSpace Makaleler
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
S. Subashchandrabose , V. Thanikachalam , G. Manikandan , H. Saleem , Y. Erdogdu
Konu :
MOT, FT-IR, FT-Raman, DFT, NBO
Yıl :
2016
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT -Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) level of basis set, wherein the molecule was subjected to conformational analysis. Thus the identified stable structure utilized for the calculations such as geometry optimization, vibrational behavior, hyperpolarizability analysis, natural bond orbital analysis, band gap, chemical hard/softness and stability. Geometry of BAMTP has been discussed elaborately with related crystal data. The results found from experimental and theoretical methods were reported herewith. (C) 2015 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
8
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
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Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M. Karabacak , Z. Cinar , M. Kurt , S. Sudha , N. Sundaraganesan
Konu :
DFT, Vibrational spectra, NMR, UV-vis spectra, 4-Butyl benzoic acid, Dimer
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for monomer and dimer by OFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra were also predicted from the calculated intensities. (13)G and H-1 NMR spectra were recorded and (13)G and H-1 nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was recorded in the region 200-400 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman intensities, chemical shifts and absorption wavelengths were compared with the available experimental data of the molecule. (C) 2011 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
9
Theoretical investigations of the specific heat functions for the orthorhombic Nd+3 centers in some crystals
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Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken , O.J. Demir , I.S. Karaaslan
Konu :
Crystals, Laser optical materials, Nd3+, Nd3+ doped garnets, Specific heat functions
Yıl :
2007
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Garnets doped with Nd+3 have attracted extensive interests because of their applications in solid-state lasers, as well as upconversion luminescence and magneto-optical and magnetic properties. Usually, these properties are closely related to the local structures and properties of the Nd+3 impurities in the hosts. Since information about electronic states and local structures of the impurity Nd+3 in the garnets would be helpful to the understanding of the properties of these materials, theoretical investigations on the specific heat functions and the local structures for these Nd+3 centers are of significance. © 2006 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Crystals, Laser optical materials, Nd3+, Nd3+ doped garnets, Specific heat functions, article

ISSN: 13861425
10
High resolution electronic absorption spectra of aniline, anilino and silicon dioxide
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken , I.S. Karaaslan
Konu :
Aniline, Anilino, Bimolecular decay, Flash photolysis, Silicon dioxide
Yıl :
2003
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
High resolution electronic absorption spectra of aniline and anilino free radical have been recorded in the vapor phase at room temperature by flash photolysis technique, and subsequent reactions have been investigated by kinetic spectroscopy. It was possible to follow the kinetics of the anilino radical's decay which occurred predominantly by bimolecular recombination. Decay parameters of anilino free radical were measured from the absorption bands. © 2003 Elsevier Science B.V. All rights reserved.
Anahtar Kelimeler : Aniline, Anilino, Bimolecular decay, Flash photolysis, Silicon dioxide, article

ISSN: 13861425
11
Two tridentate Schiff base ligands and their mononuclear cobalt (III) complexes: Synthesis, characterization, antibacterial and antifungal activities
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Dergi Makalesi
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DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Elif Güngör , Selma Çelen , Dilek Azaz , Hülya Kara
Konu :
Schiff Base, Cobalt(III), Antibacterial Activity, Antifungal Activity
Yıl :
2012
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Güngör, Elif (Balikesir Author) Two Schiff base ligands (HL1, HL2) and their Co(III) complexes, [Co(HL1)(L1)] (1) and [Co(HL2)(L2)] (2) [where HL1 = 2-((E)-(2-hydroxyethylimino)methyl)-4-chlorophenol and HL2 = 2-((E)-(2-hydroxyethylimino)methyl)-4-bromophenol] were synthesized and characterized using spectroscopic methods. The crystal structures of 1 and 2 have been re-determined by single crystal diffraction at 100K. The ligands and their Co(III) complexes were screened for antibacterial and antifungal activities by the disc diffusion, microdilution broth and single spore culture techniques. The antimicrobial activity of the Co(III) complexes and the free ligands exhibit antimicrobial properties and the Co(III) complexes show enhanced inhibitory activity compared with their parent ligand. Balikesir University Nato-B1-TUBITAK
Anahtar Kelimeler : Schiff Base, Cobalt(III), Antibacterial Activity, Antifungal Activity, article

ISSN: 1386-1425
12
FT-IR spectral, DFT studies and detailed vibrational assignment on N,N ',N ''-tris(2-aminoethyl)-phosphoric acid triamide
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Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
A. Toldy , OZAN Unsalan , G. Marosi , B. Szolnoki
Konu :
Temel Bilimler, Spektroskopi, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ
Yıl :
2021
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
Structure of N,N',N ''-tris(2-aminoethyl)-phosphoric acid triamide (TEDAP), which is a phosphorus-containing reactive amine crosslinking agent and flame retardant material as well, identified by Fourier transform infrared (FT-IR) spectroscopy and quantum chemical calculations. The FT-IR spectrum of TEDAP, being a recently synthesized new compound, has been recorded in the 4000-650 cm(-1) region for the first time. The molecular geometry and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set. All calculations were performed with Gaussian09 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions (PED) in detail. (C) 2012 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Temel Bilimler, Spektroskopi, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ, Makale

ISSN: 1386-1425
Sınıflandırma :
13
Biochemical assay and spectroscopic analysis of oxidative/antioxidative parameters in the blood and serum of substance use disorders patients. A methodological comparison study
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Rabia Bilici , Joanna Depciuch , Suat Toraman , Devrim Saribal , OĞUZHAN GÜNDÜZ , Zozan Guleken , Serap Erdem Kuruca , Basak Unubol
Konu :
Temel Bilimler, Spektroskopi, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ
Yıl :
2021
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
Substance abuse such as opioids, cannabis, and alcohol causes activation on the immune system and the release of reactive oxygen species (ROS) into the blood and serum. These substances cause an effect on oxidant and an-tioxidant status in patients with substance abuse. Mainly, wide-open to the ROS are lipids and proteins included blood, which suffers peroxidation. In this study, for the first-time differentiation of the effects of cannabis, alcohol and other synthetic substances on blood and serum samples, were performed. For this purpose, the level of the malondialdehyde (MDA) and glutathione (GSH) in serum and red blood cells, was measured using biochemical assay methods and Fourier Transform InfraRed spectroscopy (FTIR). The results showed, that peroxidation which is dignified as the production of MDA was increased for substance use disorder (SUD) patients (18.01 +/- 2.97) compared to the control group (10.75 +/- 2.28) (p < 0.001) and for antioxidant capacity, GSH level were signifi-cantly increased for SUD patients (p < 0.001). For the discrimination of protein and lipid region obtained from FTIR spectroscopy, we extracted features by principal component analyze (PCA) of protein (1800 cm(-1) to 900 cm(-1)) and lipid (3200 cm(-1) to 2800 cm(-1)) regions for blood and serum samples collected from patients with different types of SUD and healthy control (HC) participants. For the consideration of lipid oxidation, lipid satu-ration, lipid desaturation and protein aggregation the peak heights at 1740 cm(-1) to 2960 cm(-1), 2920 cm(-1) to 2960 cm(-1), 3012 cm(-1) to 2960 cm(-1), and 1630 cm(-1) to 1650 cm(-1) regions were studied for SUD and HC. More-over, more visible changes were noticed for proteins region, than for lipids. The most notice structural changes were observed in amide II in serum spectra. Then we classified protein and lipid region's PCA results of blood and serum by Linear discriminant analysis (LDA) and Support vector machine (SVM). Confidence of the specific-ity, sensitivity and accuracy of blood and serum were obtained as 100%, 100% and 100% individually. This is the first comparative study on the spectrochemical tool and biochemical assay on SUD. Our results presented 100% discrimination of disorder region compared to healthy subjects. (c) 2020 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Temel Bilimler, Spektroskopi, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ, Makale

ISSN: 1386-1425
14
Synthesis, characterization and experimental, theoretical, electrochemical, antioxidant and antibacterial study of a new schiff base and its complexes
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Dergi Makalesi
Open Access
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Haci Baykara , Salih İlhan , Abdulkadir Levent , Salih Seyitoğlu , Sadin Özdemir , Veysi Okumuş , Abdussamet Tomsuk , Mauricio Cornejo
Konu :
1, 6-Bis(4-chloro-2-aminophenoxy)hexane, Cyclic voltammetry, Salicyaldehyde, Biological activities, Mass Spectra Gaussian 09, HOMO–LUMO
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Tam Metin
Kaydet
A new Schiff base ligand was synthesized by reaction of salicylaldehyde with 1,6-bis(4-chloro-2-aminophenoxy) hexane. Then the Schiff base complexes were synthesized by metal salts and the Schiff base. The metal to ligand ratio of metal complexes was found to be 1:1. The Cu(II) complex is proposed to be square planar and the Co(II), Ni(II), Mn(II) and Zn(II) complexes are proposed to be tetrahedral geometry. The Ti(III) and V(III) complexes are proposed to be a capped octahedron in which a seventh ligand has been added to triangular face. The complexes are non-electrolytes as shown by their molar conductivities (KM). The structure of metal complexes is proposed from elemental analysis, FT-IR, UV–vis, magnetic susceptibility measurements, molar conductivity measurements, Mass Spectra and thermal gravimetric analysis. In addition antimicrobial and antioxidant studies, cyclic voltammetry of the complexes, theoretical 1H NMR and HOMO–LUMO energy calculations of the new di-functional ligand were done.
Anahtar Kelimeler : 1, 6-Bis(4-chloro-2-aminophenoxy)hexane, Cyclic voltammetry, Salicyaldehyde, Biological activities, Mass Spectra Gaussian 09 and HOMOu2013LUMO, article
Cilt: 130
Sınıflandırma :
15
Synthesis and characterization of 1,2-bis(2-(5-bromo-2-hydroxybenzilidenamino)-4-chlorophenoxy)ethane ant its metal complexes:An experimental, theoretical, electrochemical, antioxidant and antibacterial study
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Dergi Makalesi
Open Access
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Salih İlhan , Haci Baykara , Abdussamet Tomsuk , Veysi Okumuş , Abdulkadir Levent , Salih Seyitoğlu , Sadin Özdemir
Konu :
Schiff base complexes, Cyclic voltammetry, Antioxidant, Gaussian, DFT, HF
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Tam Metin
Kaydet
A new Schiff base ligand was synthesized by reaction of 5-bromosalicylaldehyde with 1,2-bis(4-chloro-2- aminophenoxy)ethane. Then the Schiff base complexes were synthesized by the reaction of metal salts and the novel Schiff base. The molar conductivity properties of the complexes were studied and found out that the complexes are nonelectrolytes. The structures of the ligand and its metal complexes were characterized by elemental analysis, FT-IR, UV–VIS, magnetic susceptibility measurements, molar conductivity measurements, and thermal gravimetric analysis. In addition antioxidant, theoretical NMR studies and cyclic voltammetry of the complexes were done. Two methods namely metal chelating activity and diphenylpicrylhydrazyl (DPPH) radical scavenging method were used to determine the antioxidant activity, and antibacterial properties of the compounds were also studied.
Anahtar Kelimeler : Schiff base complexes, Cyclic voltammetry, Antioxidant, Gaussian, DFT, HF, article
Cilt: 118
Sınıflandırma :
16
Substituent effects on hydrogen bonding of aromatic amide-carboxylate
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Dergi Makalesi
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DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
İbrahim Şen , Hülya Kara , Akın Azizoğlu
Konu :
Hydrogen Bonding, Crystal Structure, Computational Methods, DFT
Yıl :
2016
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
N-(p-benzoyl)-anthranilic acid (BAA) derivatives have been synthesized with different substituents (X: Br, Cl, OCH3, CH3), and their crystal structures have been analyzed in order to understand the variations in their molecular geometries with respect to the substituents by using H-1 NMR, C-13 NMR, IR and X-ray single-crystal diffraction. The carboxylic acid group forms classic O-H center dot center dot center dot O hydrogen bonded dimers in a centrosymmetric R-2(2)(8) ring motifs for BAA-Br and BAA-Cl. However, no carboxylic add group forms classic O-H center dot center dot center dot O hydrogen bonded dimers in BAA-OCH3 and BAA-CH3. The asymmetric unit consists of two crystallographically independent molecules in BAA-OCH3. DFT computations show that the interaction energies between monomer and dimer are in the range of 0.5-3.8 kcal/mol with the B3LYP/6-31 + G*, B3LYP/6-31 ++G*, B3LYP/6-31 ++G**, and B3LYP/AUG-cc-pVDZ levels of theory. The presence of different hydrogen bond patterns is also governed by the substrate. For monomeric compounds studied herein, theoretical calculations lead to two low-energy conformers; trans (a) and cis (b). Former one is more stable than latter by about 4 kcal/mol. Balikesir University - 2008/16
Anahtar Kelimeler : Hydrogen Bonding, Crystal Structure, Computational Methods, DFT, article

ISSN: 1386-1425
17
Redox-Based Colorimetric Sensing of H2O2 after Removal of Antioxidants with ABTS Radical Oxidation
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mustafa Bener , Mustafa Reşat Apak , Burcu Bekdeşer , Furkan Burak Şen
Konu :
Doğa Bilimleri Genel, Kimya, ÇOK DİSİPLİNLİ BİLİMLER, KİMYA, ANALİTİK, Analitik Kimya, Temel Bilimler, Multidisciplinary, Analytical Chemistry, Temel Bilimler (SCI), Filtration and Separation, Chemistry (miscellaneous), General Chemistry, Physical Sciences
Yıl :
2021
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
Anahtar Kelimeler : Doğa Bilimleri Genel, Kimya, ÇOK DİSİPLİNLİ BİLİMLER, KİMYA, ANALİTİK, Analitik Kimya, Temel Bilimler, Multidisciplinary, Analytical Chemistry, Temel Bilimler (SCI), Filtration and Separation, Chemistry (miscellaneous), General Chemistry, Physical Sciences, Makale

ISSN: 0584-8539
Sınıflandırma :
18
Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Lynnette Joseph , D. Sajan , R. Reshmy , B. S. Arun Sasi , Y. Erdogdu , K. Kurien Thomas
Konu :
3-acetyl-7-methoxycoumarin, FT-IR and FT-Raman spectra, PED, NBO, Electrostatic potential
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The powder form NIR-FT Raman and FT-IR spectra of 3-acetyl-7-methoxycoumarin (3A7MC) have been recorded in the regions 4000-400 and 3500-100 cm(-1), respectively. The equilibrium geometry, vibrational frequencies, band intensities, NMR spectra, NBO analysis and UV-Vis spectral studies of the most stable conformer have been calculated by density functional B3LYP method with the 6-311G(d,p) basis set. A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra, the calculated wavenumber and intensity of the vibrational bands and the potential energy distribution over the internal coordinates. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping the electron density isosurface with electrostatic potential surfaces (ESP). Natural bond orbital analysis has been carried out to understand the nature of different interactions responsible for the electron delocalization and the intramolecular charge transfer between the orbitals (n -> pi*, n -> sigma*, pi -> pi*). (c) 2012 Elsevier B.V. All rights reserved. University Grants Commission, New DelhiUniversity Grants Commission, India [MRP(S)-899/10-11/KLKE002/UGC-SWRO]; Ahi Evran University Research FundAhi Evran University [FBA-11-09] The author Lynnette Joseph would like to thank the University Grants Commission, New Delhi for its financial support, Project number: MRP(S)-899/10-11/KLKE002/UGC-SWRO. One of the authors (Y. Erdogdu) would like to thank Ahi Evran University Research Fund for its financial support, Project numbers: FBA-11-09.

ISSN: 1386-1425
19
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
S. Sudha , M. Karabacak , M. Kurt , M. Cinar , N. Sundaraganesan
Konu :
FTIR, FT-Raman, TD-DFT, TED, HOMO-LUMO, 2-Aminobenzimidazole
Yıl :
2011
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of 2-ABD were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of 2-ABD in the ground-state have been calculated by using the density functional B3LYP method with 6-311++G(d,p) and 6-31G(d) as basis sets. The energy and oscillator strength were calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. (C) 2011 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
Sınıflandırma :
Kimya %95
20
Singlet-singlet intermolecular optical energy transfer from naphthalene to benzophenone in the vapor phase
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Absorption, Benzophenone, Naphthalene, S-S energy transfer, Sensitized fluorescence
Yıl :
2008
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
By using the exothermic energy transfer as a function of pressure, the rate constant for diffusion was evaluated for benzophenone/naphthalene and naphthalene/benzophenone systems. In principle the optical energy absorbed by a complex molecule raises that molecule to one of its excited states, and afterwards this excitation energy decays through the different relaxation channels. Initially, electronically excited naphthalene "S1" state emits photons in the fluorescence band of naphthalene and these emitted photons, as a stream of particles, are absorbed by the acceptor molecule benzophenone, then excited benzophenone fluoresces. In this investigation, sensitized fluorescence decay times in different conditions were measured for naphthalene-benzophenone system in the vapor phase, and found to be 12 ± 1 ns. The ultraviolet-visible spectra of the system in the vapor phase at room temperature conditions were broad and structureless. © 2008 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Absorption, Benzophenone, Naphthalene, S-S energy transfer, Sensitized fluorescence, article

ISSN: 13861425
21
Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-(3-methoxyphenylimino)methylphenol
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Can Alaşalvar , Mustafa Serkan Soylu , Aytaç Güder , Çiğdem Albayrak , Gökhan Apaydın , Nefise Dilek Özçelik
Konu :
Schiff Base, Crystal Structure, DFT, HF Methods, Optimized Geometry, Radical Scavenging Activities
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH center dot, DMPD center dot +/-, and ABTS(center dot +/-) assays. The obtained results show that the title compound has effective DPPH center dot (SC50 2.61 +/- 0.09 mu g/mL), DMPD center dot +/- (SC50 2.82 +/- 0.14 mu g/mL), and ABTS(center dot +/-) (SC50 4.91 +/- 0.18 mu g/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox).
Anahtar Kelimeler : Schiff Base, Crystal Structure, DFT and HF Methods, Optimized Geometry, Radical Scavenging Activities, article
Cilt: 125
ISSN: 1386-1425
Sınıflandırma :
22
FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mehmet Karabacak , Dilek Karagoez , Mustafa Kurt
Konu :
HF and DFT, 2-Chloro-4-methylaniline, Infrared and Raman spectra, Vibrational frequencies
Yıl :
2009
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
In this work, the experimental and theoretical vibrational spectra of 2-Chloro-4-methylaniline (2Cl4MA, C7H8NCl) were Studied. FT-IR and FT-Raman spectra of 2Cl4MA in the liquid phase have been recorded in the region 4000-400cm (1) and 3500-50cm(-1), respectively. The structural and spectroscopic data of the molecule in the ground state have been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with the 6-31G(d), 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) and 6-311G(cl), 6-311G(d,l)), 6-311+G(cl,p), 6-311++G(d,p) basis sets. The vibrational frequencies have been calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, Calculated with scaled quantum mechanics (SQM) method. The DFT-B3LYP/6-311++G(d.p) Calculations have been found more reliable than the ab initio HF/6-311++G(d,p) calculations for the vibrational study of 2Cl4MA. The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values of aniline and p-methylaniline molecules. (C) 2009 Elsevier B.V. All rights reserved. Gazi UniversityGazi University [30-2005/3]; Afyonkarahisar Kocatepe UniversityAfyon Kocatepe University [051.FENED.07]; Ahi Evran University, Kirsehir, TurkeyAhi Evran University This work was Supported by the Scientific Research fund of Gazi University Project Number 30-2005/3 and Afyonkarahisar Kocatepe University Project number 051.FENED.07. We also thank Dr. Tahir Gulluoglu for SQM program Ahi Evran University, Kirsehir, Turkey.

ISSN: 1386-1425
Sınıflandırma :
Fizik %46
23
In situ observation of ninhydrin and phenylhydrazine reaction in solution by FTIR
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Onur Turhan , Elif Tezbaşaran
Konu :
Ninhydrin, Background Defining, Hydrazone Formation, In Situ Time Dependent FTIR
Yıl :
2013
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The current work was performed for hydrazone formation reaction of ninhydrin with phenylhydrazine in chloroform by using "background defining method" in FTIR liquid cell. The method allowed following the consumption and formation of the reagent and product at the same time. Negative absorption bands are based on reagent consumption and positive absorbances are based on product formation. The method was applied for two different mol ratios (1:1, 1:3) of reagent. Both ratios resulted in same product (1,2,3-tris-phenylhydrazonoindan). The results showed that, phenylhydrazine react with all of the carbonyl groups in ninhydrin at both run.
Anahtar Kelimeler : Ninhydrin, Background Defining, Hydrazone Formation, In Situ Time Dependent FTIR, article

ISSN: 1386-1425
24
Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Kütahya Dumlupınar Üniversitesi
Yazar(lar) :
Kütahya Dumlupınar Üniversitesi
Konu :
1-Formylpiperazine, DFT, PED, Vibrational spectra
Yıl :
2014
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Infrared and Raman spectra of 1-formylpiperazine (1-fp) have been recorded in the region of 4000-50 cm-1. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-fp (C5H10N2O) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are carried out with the possible six conformational isomers of 1-fp, both in gas phase and in solution using benzene and methanol. The experimental and theoretical results indicate that B3LYP method provides satisfactory evidence for the prediction vibrational wavenumbers, and the normal chair conformation with equatorial substituents is not preferred due to the steric interaction. © 2013 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : 1-Formylpiperazine, DFT, PED, Vibrational spectra, article
Cilt: 118
ISSN: 1386-1425
Sınıflandırma :
25
Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı:
Balıkesir Üniversitesi
Yazar(lar) :
Bayburt Üniversitesi
Konu :
DFT, FT-IR, FT-Raman, Gabapentin, NBO, NLO, DFT, FT-Raman, Gabapentin, NBO, NLO, Amino acids, Electronic properties, Molecules, Quantum chemistry, Quantum theory, Chemical bonds, 4 aminobutyric acid, amine, analgesic agent, cyclohexanecarboxylic acid derivative, gabapentin, article, chemical structure, chemistry, infrared spectroscopy, quantum theory, Raman spectrometry, Amines, Analgesics, Cyclohexanecarboxylic Acids, gamma-Aminobutyric Acid, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, DFT, FT-IR, FT-Raman, Gabapentin, NBO, NLO, DFT, FT-Raman, Gabapentin, NBO, NLO, Amino acids, Electronic properties, Molecules, Quantum chemistry, Quantum theory, Chemical bonds, 4 aminobutyric acid, amine, analgesic agent, cyclohexanecarboxylic acid derivative, gabapentin, article, chemical structure, chemistry, infrared spectroscopy, quantum theory, Raman spectrometry, Amines, Analgesics, Cyclohexanecarboxylic Acids, gamma-Aminobutyric Acid, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman
Yıl :
2013
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
 Piri Tam Metin Bulucu
Kaydet
Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated. © 2013 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2013.02.035
Anahtar Kelimeler : DFT, FT-IR and FT-Raman, Gabapentin, NBO, NLO, DFT, FT-Raman, Gabapentin, NBO, NLO, Amino acids, Electronic properties, Molecules, Quantum chemistry, Quantum theory, Chemical bonds, 4 aminobutyric acid, amine, analgesic agent, cyclohexanecarboxylic acid derivative, gabapentin, article, chemical structure, chemistry, infrared spectroscopy, quantum theory, Raman spectrometry, Amines, Analgesics, Cyclohexanecarboxylic Acids, gamma-Aminobutyric Acid, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, DFT, FT-IR and FT-Raman, Gabapentin, NBO, NLO, DFT, FT-Raman, Gabapentin, NBO, NLO, Amino acids, Electronic properties, Molecules, Quantum chemistry, Quantum theory, Chemical bonds, 4 aminobutyric acid, amine, analgesic agent, cyclohexanecarboxylic acid derivative, gabapentin, article, chemical structure, chemistry, infrared spectroscopy, quantum theory, Raman spectrometry, Amines, Analgesics, Cyclohexanecarboxylic Acids, gamma-Aminobutyric Acid, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, article
Cilt: 109
ISSN: 1386-1425
Sınıflandırma :
26
The interior and the fusion crust in Saricicek howardite: Study using X-ray diffraction, magnetization measurements and Mossbauer spectroscopy
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Maksimova A. A. , Unsalan O. , Chukin A. V. , Karabanalov M. S. , Jenniskens P. , Felner I. , Oshtrakh M. I.
Konu :
Saricicek howardite, Phase composition, X-ray diffraction, Magnetization measurements, Mossbauer spectroscopy
Yıl :
2020
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The meteorite Saricicek, a 2015 howardite fall in Turkey, was analyzed using various physical techniques. Both the interior and the fusion crust were studied by optical and scanning electron microscopy with energy dispersive spectroscopy, X-ray diffraction, magnetization measurements and Mossbauer spectroscopy. the main and minor iron-bearing phases such as orthopyroxene, Ca-poor and Ca-rich clinopyroxene, chromite with hercynite, Fe2+ and Fe3+ ilmenite, troilite, alpha-Fe(Ni, Co), alpha(2)-Fe(Ni, Co) and gamma-Fe(Ni, Co) phases were identified. the ratios of Fe2+ occupancies in the M1 and M2 sites in the silicate phases as well as the equilibrium Fe2+ and Mg2+ cations distribution temperatures (T-eq) for orthopyroxene were estimated using X-ray diffraction and Mossbauer spectroscopy, which appeared to be in a good agreement: for example, T-eq were 886 and 878 K, respectively. the glass-like fusion crust of Saricicek consists of orthopyroxene with ferrous and ferric compounds that are likely products of combustion and melting. (C) 2019 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Saricicek howardite, Phase composition, X-ray diffraction, Magnetization measurements, Mossbauer spectroscopy, article
Cilt: 228
ISSN: 1386-1425
Sınıflandırma :
27
Optoelectronic performance comparison of new thiophene linked benzimidazole conjugates with diverse substitution patterns
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Saltan Gozde Murat , Dincalp Haluk , Kirmaci Eser , Kiran Merve , Zafer Ceylan
Konu :
Optoelectronic materials, Intramolecular charge transfer, Dual luminescence, Thin films, Photovoltaic
Yıl :
2018
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
In an approach to develop efficient organic optoelectronic devices to be used in light-driven systems, a series of three thiophene linked benzimidazole conjugates were synthesized and characterized. The combination of two thiophene rings to a benzimidazole core decorated with different functional groups (such as -OCH3, N(CH3)(2), CF3) resulted in donor-acceptor type molecular scaffold. The effect of the electronic behavior of the substituents on the optical, electrochemical, morphological and electron/hole transporting properties of the dyes were systematically investigated. DTBI2 dye exhibited distinct absorption properties among the other studied dyes because N,N-dimethylamino group initiated intramolecular charge transfer (ICT) process in the studied solvents. In solid state, the dyes exhibit peaks extending up to 600 nm. Depending on the solvent polarities, dyes show significant wavelength changes on their fluorescence emission spectra in the excited states. Morphological parameters of the thin films spin-coated from CHCl3 solution were investigated by using AFM instrument; furthermore photovoltaic responses are reported, even though photovoltaic performances of the fabricated solar cells with different configurations are quite low. (C) 2017 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Optoelectronic materials, Intramolecular charge transfer, Dual luminescence, Thin films, Photovoltaic, article
Cilt: 188
ISSN: 1386-1425
Sınıflandırma :
28
Glycogen synthase kinase-3 inhibition in glioblastoma multiforme cells induces apoptosis, cell cycle arrest and changing biomolecular structure
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Acikgoz Eda , Guler Gunnur , Camlar Mahmut , Oktem Gulperi , Aktug Huseyin
Konu :
Glioblastoma multiforme, Glycogen synthase kinase-3, Apoptosis, Cell cycle, ATR-FTIR spectroscopy, Drug action mechanism
Yıl :
2019
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Glioblastoma multiforme (GBM) is the most malignant and aggressive primary human brain tumors. The regulatory pathways of apoptosis are altered in GBMs, leading to a survival advantage of the tumor cells. Thus, identification of target molecules, which are effective in triggering of the cell death mechanisms in GBM, is an essential strategy for therapeutic purposes. Glycogen synthase kinase-3 (GSK-3) plays an important role in apoptosis, proliferation and cell cycle. This study focused on the effect of GSK-3 inhibitor IX in the GBM cells. Apoptosis induction was determined by Annexin-V assay, multicaspase activity and immunofluorescence analyses. Concentration-dependent effects of GSK-3 inhibitor IX on the cell cycle were also evaluated. Moreover, the effect of GSK inhibitor on the cellular biomolecules was assessed by using ATR-FTIR spectroscopy. Our assay results indicated that GSK-3 inhibitor IX induces apoptosis, resulting in a significant increase in the expression of caspase-3 and caspase-8 proteins. Cell cycle analyses revealed that GSK-3 inhibitor IX leads to dose -dependent G2/M-phase cell cycle arrest. Based on the FTIR data, treatment of GBM cells causes dysregulation in the carbohydrate metabolism and induces apoptotic cell death which was characterized by the spectral alterations in nucleic acids, an increment in the lipid amount with disordering state and compositional changes in the cellular proteins. These findings suggest that GSK-3 inhibitor IX exhibits anti-cancer effects by inducing apoptosis and changing biomolecular structure of membrane lipids, carbohydrates, nucleic acids and proteins, and thus, may be further evaluated as a potential effective candidate agent for the GBM combination therapies. (C) 2018 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Glioblastoma multiforme, Glycogen synthase kinase-3, Apoptosis, Cell cycle, ATR-FTIR spectroscopy, Drug action mechanism, article
Cilt: 209
ISSN: 1386-1425
Sınıflandırma :
Biyotıp %100
Apoptoz %96
29
Development of rapid, sensitive and selective fluorimetric method for determination of 1-naphthalene acetic acid in cucumber by using magnetite-molecularly imprinted polymer
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Ilktac Raif , Gumus Zinar Pinar , Aksuner Nur
Konu :
1-naphthalene acetic acid, Plant growth regulator, Molecularly imprinted polymer, Fluorimetric determination
Yıl :
2019
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
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Kaydet
In this study, a novel method based on the determination of 1-naphthalene acetic acid with the usage of magnetite-molecularly imprinted polymer prior to fluorimetric detection has been developed. Magnetite-molecularly imprinted polymer has been used for the first time as selective adsorbent for the determination of 1-naphthalene acetic acid. the adsorption capacity of the synthesized polymer was found to be 2.18 +/- 0.36 mg g(-1) (n = 3). Limit of detection (LOD) and limit of quantification (LOQ) of the method were found to be 0.75 and 2.50 mu g L-1, respectively. Linearity of the calibration graph for the proposed method was observed within the range of 20-700 mu g L-1. the proposed method seems to be rapid where the detection procedure for 1-naphthalene acetic acid can be completed within a total time of 1 h. the same imprinted polymer can be used for the determination of 1-naphthalene acetic acid with quantitative sorption and recovery values repeatedly for at least ten times. the effects of some potential organic interferences were investigated. Proposed method has been successfully applied to determine 1-naphthalene acetic acid in cucumber, where the recoveries of the spiked samples were found to be in the range of 93.7-104.5%. Characterization of the synthesized polymer was also evaluated. By combining the high capacity, cheapness, reusability and selectivity of the magnetic adsorbent with the dynamic calibration range, rapidity, simplicity, and sensitivity of fluorimetry, the proposed method seems to be an ideal method for the determination of trace levels of 1-naphthalene acetic acid. (c) 2019 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : 1-naphthalene acetic acid, Plant growth regulator, Molecularly imprinted polymer, Fluorimetric determination, article
Cilt: 218
ISSN: 1386-1425
Sınıflandırma :
Kimya %100
Kromatografi %96
30
Synthesis and photophysical characterization of isoindigo building blocks as molecular acceptors for organic photovoltaics
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Dergi:
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı:
Pergamon-Elsevier Science Ltd
Yazar(lar) :
Dincalp Haluk , Saltan Gozde Murat , Zafer Ceylan , Mutlu Adem
Konu :
Isoindigo, Pyrene, Intramolecular charge transfer, Acceptor, Inverted organic solar cell
Yıl :
2018
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
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Kaydet
Five isoindigo-based donor-acceptor-donor (D-A-D) type small molecules have been synthesized in order to investigate their intramolecular charge transfer characteristics. UV-vis absorption of these dyes exhibits a wide absorption band ranging from 300 to 650 nm with two distinct bands, giving the narrow bandgaps between 1.72 and 1.85 eV. Taking into account their HOMO-LUMO energy levels and bandgaps, isoindigo dyes have been used in the active layer of organic solar cell (OSC) devices. When these small molecule semiconductors were used as acceptors with the donor poly(3-hexylthiophene-2,5-diyl (P3HT) polymer in the inverted OSC devices, the highest power conversion efficiency (PCE) was obtained as 0.10% for pyrene-substituted isoindigo derivative. (C) 2018 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Isoindigo, Pyrene, Intramolecular charge transfer, Acceptor, Inverted organic solar cell, article
Cilt: 202
ISSN: 1386-1425
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