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1
The interaction of light-activatable 2-thioxanthone thioacetic acid with ct-DNA and its cytotoxic activity: Novel theranostic agent
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Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Elif ÖZÇELİK KAZANCIOĞLU , Nergis ARSU , Ferdane Danisman Kal , Serap Erdem Kuruca , Neşe ATACI
Konu :
Spektroskopi, Temel Bilimler, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ
Yıl :
2021
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
Anahtar Kelimeler : Spektroskopi, Temel Bilimler, Fizikokimya, Temel Bilimler (SCI), Kimya, SPEKTROSKOPİ, Makale

ISSN: 1386-1425
Sınıflandırma :
2
SA 107 Yıldız Alanının Standartlaştırılmış RGU Verileri ile İncelenmesi
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Bildiri Serisi
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Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Salih Karaali , SERAP AK
Konu :
Temel Bilimler, Fizik, Astronomi ve Astrofizik, Uzay bilimi, Temel Bilimler (SCI)
Yıl :
2021
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
Anahtar Kelimeler : Temel Bilimler, Fizik, Astronomi ve Astrofizik, Uzay bilimi, Temel Bilimler (SCI), Bildiri
Sınıflandırma :
Fizik %74
3
Synthesis, structure characterization and antimicrobial evaluation of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
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DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Selin Kinali-Demirci , Serkan Demirci , Mustafa Kurt
Konu :
Phenylazo dyes, Solvatochromism, Vibrational spectra, DFT, Antimicrobial activity
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The present article deals with the synthesis, spectral characterization and antimicrobial activity of phenylazo dyes. All of the synthesized phenylazo dyes were characterized using ATR-FTIR, FT-Raman, H-1 NMR, C-13 NMR, elemental analysis and mass spectroscopic techniques. Solvent effects on the UV-Vis absorption spectra of these phenylazo dyes were studied. Acid and base effects on the visible absorption maxima of the phenylazo dyes were also reported. The structural and spectroscopic analysis of the molecules were carried out using Density Functional Theory (DFT) employing the standard 6-31G(d) basis set, and the optimized geometries and calculated vibrational frequencies were evaluated via comparison with experimental values. The antimicrobial activity of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles was reported against bacteria, including B. cereus (RSKK 863), S. aureus (ATCC 259231), M. luteus (NRRL B-4375), E. coli (ATCC 11230) and the yeast C albicans (ATCC 10239). (C) 2013 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
4
Synthesis, molecular structure, spectroscopic studies and second-order nonlinear optical behaviour of N,N′-(2-hydroxy-propane-1,3-diyl)-bis(5-nitrosalicylaldiminato-N,O)-copper(II)
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Emine Dönmez , Hülya Kara , Aslı Karakaş , Hüseyin Ünver , Ayhan Elmalı
Konu :
Copper(II) Complex, Crystal Structure, Electric Dipole Moment, Second-Order Nonlinear Optics, UV-Vis Spectroscopy
Yıl :
2007
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Kara, Hülya (Balikesir Author) N,N′-(2-Hydroxy-propane-1,3-diyl)-bis(5-nitrosalicylaldiminato-N,O)-copper(II) has been synthesized. The crystal structure has been determined by X-ray diffraction analysis, and linear optical characterization has been determined by UV-vis spectroscopy. It was found that the molecule under investigation has solvatochromic behaviour in the UV region, implying non-zero microscopic first hyperpolarizability. To reveal the microscopic nonlinear optical (NLO) properties, the static first hyperpolarizabilities (β) and the electric dipole moments (μ) were evaluated by using the ab initio finite field (FF) method. According to the results of the FF calculations, the synthesized compound exhibits non-zero β values, and it might have microscopic NLO behaviour.
Anahtar Kelimeler : Copper(II) Complex, Crystal Structure, Electric Dipole Moment, Second-Order Nonlinear Optics, UV-Vis Spectroscopy, article

ISSN: 13861425
5
Quadrupole type mass spectrometric study of the abstraction reaction between hydrogen atoms and ethane
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Abstraction reactions, Ethane, Hydrogen, Mass spectroscopy, Threshold energy
Yıl :
2008
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The reactions of photochemically generated deuterium atoms of selected initial translational energy with ethane have been investigated. At each initial energy the relative probability of the atoms undergoing reaction or energy loss on collision with ethane was investigated, and the phenomenological threshold energy was measured as 30 ± 5 kJ mol-1 for the abstraction from the secondary C-H bonds. The ratio of relative yields per bond, secondary:primary was ~3 at the higher energies studied. The correlation of threshold energies with bond dissociation energies, heats of reaction and activation energies is discussed for abstraction reactions with several hydrocarbons. © 2007 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Abstraction reactions, Ethane, Hydrogen, Mass spectroscopy, Threshold energy, article

ISSN: 13861425
6
Photophysical properties of 5H-dibenzo(a,d)cyclohepten-5-one in different solutions
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Dergi Makalesi
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Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
E Kavlakoglu , A Yaman , F Bayrakceken
Konu :
5H-dibenzo(a, d)cyclohepten-5-one; triplet state; T-T absorption; P-type delayed fluorescence; prompt fluorescence; LIF
Yıl :
2000
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet
A number of photophysical properties of 5H-dibenzo(a,d)cyclohepten-5-one have been measured for the first time including the prompt and P-type delayed fluorescence, and triplet-triplet absorption. Decay parameters, for the triplet-state of this molecule, have also been measured in different quenching conditions. The results are discussed and compared for those of similar molecules. (C) 2000 Elsevier Science B.V. All rights reserved.
Anahtar Kelimeler : 5H-dibenzo(a, d)cyclohepten-5-one, triplet state, T-T absorption, P-type delayed fluorescence, prompt fluorescence, LIF, article

ISSN: 1386-1425
7
Structure elucidation of laser dye coumarin-540A by joint application of X-ray diffraction, X-ray fluorescence, prompt fluorescence, UV and visible spectroscopy
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
S.S. Keskin , N. Aslan , Fuat Bayrakçeken
Konu :
Absorption spectra, Coumarin-540A, Laser dye, X-ray diffraction, X-ray fluorescence
Yıl :
2007
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
X-ray, ultraviolet, and visible light induced photophysical changes of coumarin-540A in ethanol have been studied by the joint applications of X-ray, ultraviolet, and visible spectroscopy. Some impurities were found by X-ray fluorescence measurements. During the high power optical pumping, coumarin showed photochemical changes. Photoproduct emission spectra characteristics showed that photoproduct molecules can also be used as a laser dye at a different emission frequency in the ultraviolet region. © 2006 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Absorption spectra, Coumarin-540A, Laser dye, X-ray diffraction, X-ray fluorescence, article

ISSN: 13861425
8
Two new heterodinuclear schiff base complexes: synthesis, crystal structure and thermal studies
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Alper Yardan , Çiğdem Hopa , Yasemin Yahşi , Ahmet Karahan , Hülya Kara , Raif Kurtaran
Konu :
Schiff Bases, Heterodinuclear Complexes, Phenoxo Bridge, Thermal Analysis, Single Crystal X-Ray
Yıl :
2015
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Yardan, Alper (Balikesir Author) Two new heterodinuclear Schiff base complexes, [Hg(L)NiCl2(DMF)(2)] 1, and [Zn(L)NiCl2(DMF)(2)] 2, where H2L = N,N-bis(salicylidene)-1,3-diaminopropane and DMF = dimethylformamide have been synthesized and characterized using elemental analysis, IR spectroscopy, thermal analysis and X-ray diffraction. Structural studies on 1 and 2 reveal the presence of a heterodinuclear [(NiHgII)-Hg-II] unit and [(ZnNiII)-Ni-II] in which the central metal ions are connected to each other by two phenolate oxygen bridges. For complex 1 the Ni(II) ion adopts an elongated octahedral geometry (NiN2O4) while the Hg(II) ion assumes a distorted tetrahedral arrangement (HgO2Cl2) whereas for complex 2 the Zn(II) ion adopts an elongated octahedral geometry (ZnN2O4) while the Ni(II) ion assumes a distorted tetrahedral arrangement (NiO2Cl2). There are intermolecular C-H center dot center dot center dot Cl-M interactions among the dinuclear complexes which are interconnected for 1 and 2. These intermolecular interactions result in the formation of a three dimensional structure for 1 and one dimensional zig-zag chains for 2. Balikesir University - 2007/10
Anahtar Kelimeler : Schiff Bases, Heterodinuclear Complexes, Phenoxo Bridge, Thermal Analysis, Single Crystal X-Ray, article

ISSN: 1386-1425
9
Doubly end-on azido bridged mixed-valence cobalt trinuclear complex: Spectral study, VTM, inhibitory effect and antimycobacterial activity on human carcinoma and tuberculosis cells
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Amitabha Datta , Kuheli Das , Chandana Sen , Tülin Aşkun , Pınar Çelikboyun , Sandeep B. Mane , Eugenio Garribba
Konu :
Co Complex, Crystal Structure, EPR, VTM, Inhibitory Effect, Anti-Mycobacterial Activity
Yıl :
2015
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Aşkun, Tülin (Balikesir Author) Doubly end-on azido-bridged mixed-valence trinuclear cobalt complex, [Co-3(L)(2)(N-3)(6)(CH3OH)(2)] (1) is afforded by employing a potential monoanionic tetradentate-N2O2 Schiff base precursor (2-[{[2-(dimethylamino)ethyl]imino}methyl]-6-methoxyphenol; HL). Single crystal X-ray structure reveals that in 1, the adjacent Coll and Co-III ions are linked by double end-on azido bridges and thus the full molecule is generated by the site symmetry of a crystallographic twofold rotation axis. Complex 1 is subjected on different spectral analysis such as IR, UV-vis, emission and EPR spectroscopy. On variable temperature magnetic study, we observe that during cooling, the chi T-M values decrease smoothly until 15 K and then reaches to the value 1.56 cm(3) K mol(-1) at 2 K. Complex 1 inhibits the cell growth on human lung carcinoma (A549 cells), human colorectal (COLO 205 and HT-29 cells), and human heptacellular (PLC5 cells) carcinoma cells. Complex 1 exhibits anti-mycobacterial activity and considerable efficacy on Mycobacterium tuberculosis H37Rv ATCC 27294 and H37Ra ATCC 25177 strains. DST (Department of Science and Technology, New Delhi, India) - SR/S1/IC-31/2008
Anahtar Kelimeler : Co Complex, Crystal Structure, EPR, VTM, Inhibitory Effect, Anti-Mycobacterial Activity, article

ISSN: 1386-1425
10
Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule
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Dergi Makalesi
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Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Yusuf Erdogdu
Konu :
Esculetin, DFT, FT-IR, FT-Raman and FT-NMR
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets. (C) 2012 Elsevier B.V. All rights reserved. Ahi Evran UniversityAhi Evran University [FEN.4003.12.013] Y. Erdogdu would like to thank Ahi Evran University Research Fund for its financial support, Project Numbers: FEN.4003.12.013. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UYBHM).

ISSN: 1386-1425
11
Synthesis and characterization of monomeric Mn (IV) and pseudo-tetrameric Mn (III) complexes: Magnetic properties of Mn (III) complex
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Yasemin Yahşi , Hülya Kara
Konu :
Schiff-Base Ligands, Mn and Mn Complexes, X-Ray Crystal Structure Analysis, Magnetic Properties
Yıl :
2014
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Yahşi, Yasemin (Balıkesir Author) Two novel monomer Mn (IV) [Mn(3,5-ClL1)(2)]center dot(CH3OH), (1), [3,5-ClL1H(2) = N-(2-hydroxyethyl)-3,5-dichlorosalicylaldimine] (1) and hydrogen-bonded pseudo-tetramer Mn (III) [Mn(5-BrL2)(H2O)(2)](2)center dot[Mn(5-BrL2)(H2O)](2)center dot 2 center dot(ClO4), (2), [5-BrL2H(2) = N,N-bis(5-bromosalicylidenato)-1,2-diamino-2-methylpropane)] (2) Schiff base complexes have been synthesized and their crystal structures have been determined by single crystal X-ray diffraction analysis. A variable temperature magnetic susceptibility measurement study has been performed for complex (2) and the result indicates there is a very weak antiferromagnetic interaction (J = -0.40 +/- 0.016 cm(-1)) between the two manganese (III) centers. Research Funds of Balikesir University BAP-2007/06 European Union Erasmus Program
Anahtar Kelimeler : Schiff-Base Ligands, Mn and Mn Complexes, X-Ray Crystal Structure Analysis, Magnetic Properties, article

ISSN: 1386-1425
12
Yotta-photonic excitation spectroscopy of salicylidene-m-bromo-aniline
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Activation energy, Entropy change, Salicylidene-m-bromo-aniline, T-T absorption, T-T fluorescence
Yıl :
2007
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The observation of triplet-triplet absorption and emission spectra of salicylidene-m-bromo-aniline in solution, is complicated by the possible colored isomer formation during the optical pumping for yotta-photonic excitation at room temperature. The short-lived (singlet-singlet) and long-lived (triplet-triplet) absorption spectra were recorded phographically by microsecond flash and nano-second laser flash photolysis techniques. Salicylidene-m-bromo-aniline complexes were purified by repeated recrystallization until further recrystallization produced no further changes for X-ray diffraction pattern and optical absorption, emission properties. For yotta-photon excitation system, light could be faster than usual, because of heat and to many photonic collisions in the cavity, slowed down by the molecule, and stopped or frozen in a molecular orbital for a short time from nano-second to atto-second. The physical properties of the absorbed photons, in a very high photon flux density (i.e. in a photon field) are different in photonic character, and the emitted photons by the excited states behaves differently in photon field, no splitting occurs for the absorbed or emitted lines like in electrical or magnetic fields. © 2007 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Activation energy, Entropy change, Salicylidene-m-bromo-aniline, T-T absorption, T-T fluorescence, article

ISSN: 13861425
13
Determination of acidity constants of acid-base indicators by second-derivative spectrophotometry
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Derya Kara , Mahir Alkan
Konu :
Dissociation Constants, Weak Organic Acids, Second Derivative Spectrophotometry
Yıl :
2000
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Kara, Derya (Balikesir Author) A method for calculation of acid-base dissociation constants of monoprotic weak organic acids whose acid and base species have overlapping spectra from absorptiometric and pH measurements is described. It has been shown that the second-derivative spectrophotometry can effectively be used for determining the dissociation constants, when dissociation constants obtained for methyl orange and bromothymol blue were compared with the values given in the literature.
Anahtar Kelimeler : Dissociation Constants, Weak Organic Acids, Second Derivative Spectrophotometry, article

ISSN: 1386-1425
14
Reactions of high translational energy hydrogen atoms with propane
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Energy transfer, Hydrogen, Mass spectroscopy, Propane, Translational energy
Yıl :
2008
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The reactions of translationally excited deuterium atoms with propane have been investigated by use of photochemically produced atoms of 157 kJ mol-1 initial energy. The reaction mechanism was tested by comparing the results for the DBr scavenged system to those where Br2 was used as radical scavenger. Values were obtained for the fraction of atoms undergoing hot reaction on collision with propane, and the relative cross sections for the interaction of deuterium atoms with propane and DBr. The effect of the initial energy of the hot atoms is discussed. © 2007 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Energy transfer, Hydrogen, Mass spectroscopy, Propane, Translational energy, article

ISSN: 13861425
15
Vibrational spectra, UV and NMR, first order hyperpolarizability and HOMO-LUMO analysis of 2-amino-4-chloro-6-methylpyrimidine
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
T. Jayavarthanan , N. Sundaraganesan , M. Karabacak , M. Cinar , M. Kurt
Konu :
TD-DFT, Vibrational spectra, First order hyperpolarizability, NMR, HOMO-LUMO, 2-Amino-4-chloro-6-methylpyrimidine
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The solid phase FTIR and FT-Raman spectra of 2-amino-4-chloro-6-methylpyrimidine (2A4Cl6MP) have been recorded in the regions 400-4000 and 50-4000 cm(-1). respectively. The spectra have been interpreted interms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. H-1 and C-13 NMR spectra were recorded and H-1 and C-13 nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Vis 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. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule. (c) 2012 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
Sınıflandırma :
Kimya %69
Fizik %29
16
Ni(II)-tetrahedral complexes: Characterization, antimicrobial properties, theoretical studies and a new family of charge-transfer transitions
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Nursen Sari , Songul Cigdem Sahin , Hatice Ogutcu , Yavuz Dede , Soydan Yalcin , Aliye Altundas , Kadir Doganay
Konu :
Charge-transfer transitions, Cyclic seven-membered ring, DFT, Amine containing selenium, Antimicrobial properties
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
A new amine containing selenium and their five imine, (SeSchX)(X: -H, F, Cl, Br, CH3), and Ni (II) complexes, [Ni(SeSchnH(2)O)(2)]Cl/[Ni(SeSchCl)(H2O)Cl], were synthesized. The compounds were characterized by means of elemental analyses, C-13 and H-1 NMR (for imine), FT-IR, UV-Visible spectroscopy, TGA/DTA and elemental analyses. [Ni(SeSchCl)(H2O)Cl] complex from Ni(II) complexes changes color from yellow to orange in the range pH 5-7. [Ni(SeSchCl)(H2O)Cl] complex has ligand-to-metal charge-transfer (LMCT) transitions in the basic medium. Excitation characteristics and energetic of [Ni(SeSchCl)(H2O)Cl] complex, examined via TD-DFT calculations, reveals transitions of LMCT and pi -> pi* character that matches the experimental values. [Ni(SeSchCl)(H2O)Cl] complex showed the highest antibacterial activity when compared to other complexes reported in this work. (C) 2013 Elsevier B.V. All rights reserved. Gazi UniversityGazi University [05/2010-74] This work was supported by the Gazi University Research Fund (Project number: 05/2010-74).

ISSN: 1386-1425
Sınıflandırma :
17
Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Yusuf Erdogdu , M. Tahir Guellueoglu , Mustafa Kurt
Konu :
Density functional theory, 1, 3-Bis(4-pyridyl)propane, Vibrational spectra
Yıl :
2008
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been obtained by DFT show the best agreements with experimental values. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. Majority of the computed wavenumbers were found to be in good agreement with experimental observations. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation. (c) 2008 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
18
The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Usha Rani , M. Karabacak , O. Tanriverdi , M. Kurt , N. Sundaraganesan
Konu :
TD-DFT, Vibrational spectra, PES scan analysis, First order hyperpolarizability, Mulliken charges, Methylboronic acid
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The solid phase FTIR and FT-Raman spectra of methylboronic acid (MBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted interms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer 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. H-1 and C-13 NMR spectra were recorded and H-1 and C-13 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 calculated by time-dependent TD-DFT approach. Mulliken charges of the MBA molecule was also calculated and interpreted. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman intensities and absorption wavelengths were compared with the available experimental data of the molecule. (C) 2012 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
Sınıflandırma :
19
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
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Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Y. Erdogdu , S. Saglam , M. T. Gulluoglu
Konu :
1-(p-Tolylsulfonyl) pyrrole, B3LYP, Infrared, Raman and NMR spectra
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol molecule were investigated in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The conformational analysis, geometrical structure, molecular electrostatic potential map, HOMO-LUMO and vibrational spectroscopic properties of the isolated 1-(p-tolylsulfonyl) pyrrole molecule have also been carried out at the Molecular Mechanic and Density Functional Theory approaches. Density Functional Theory results have been associated with Scaled Quantum Mechanics Force Field for fitting between the theoretical and the experimental frequencies. (C) 2015 Elsevier B.V. All rights reserved.

ISSN: 1386-1425
20
Sensitized phosphorescence studies of p-xylene plus biacetyl system, an optical antenna
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
F Bayrakceken
Konu :
p-xylene; biacetyl; phosphorescence; fluorescence; sensitized luminescence
Yıl :
2007
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
p-Xylene sensitized biacetyl fluorescence and phosphorescence has been investigated and photosensitized phosphorescence lifetimes of biacetyl in the vapor phase has been determined. Attempts to detect the triplet of biacetyl by its absorption spectrum were unsuccessful, due to primarily, it is believed, to the low extinction coefficients of the triplet, and the low triplet concentrations produced by the optical pumping device at room temperature. (c) 2006 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : p-xylene, biacetyl, phosphorescence, fluorescence, sensitized luminescence, article

ISSN: 1386-1425
21
Spectral image analysis for the absorption bands of the ß-methallyl free radical in the vapor phase
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken , Z. Telatar , F. Ari , A.B. Bayrak
Konu :
ß-Methallyl radical, Digital image analysis, High resolution electronic absorption, Image adaptation, Second order decay
Yıl :
2007
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
The radicals formed in the flash photolysis of 2-methylbut-1-ene and subsequent reactions have been investigated by kinetic spectroscopy and gas liquid chromatography. Less than 10% of photo products are formed by a molecular made of fission of the excited olefin, and of the radical modes the relative probabilities of band fission, ß(C{single bond}H):ß(C{single bond}H):?(C{single bond}C) are 13:1.37:1. The extinction coefficients of ß-methallyl radical measured experimentally for all the absorption bands. The decay of the ß-methallyl radical was second order. The rate constant for the ß-methallyl radical recombination experimentally measured was 2.6 ± 0.3 × 1010 l mol-1 s-1 at 295 ± 2 K. The spectrum image showing the absorption bands was examined by image processing techniques in order to improve the visual experience of each band by localizing to a specific region of interest. Experimental results illustrate how the exact location of absorption bands was clearly extracted from the spectral image and further improvements in the visual detection of absorption bands. © 2006 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : ß-Methallyl radical, Digital image analysis, High resolution electronic absorption, Image adaptation, Second order decay, article

ISSN: 13861425
22
Highly sensitive detection of optical discrete absorption and resonance fluorescence of fused silica in the far ultraviolet
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Flash spectroscopy, Fused silica, High resolution UV spectra, Resonance fluorescence, Silicon dioxide
Yıl :
2004
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Ultraviolet light induced high resolution optical absorption spectra and resonance fluorescence of spectroscopically pure fused silica have been studied, due to its potential applications in optoelectronics and flash (laser flash spectroscopy laboratory use), for optical fibers and power optics and lasers. An ultraviolet discrete absorption spectra and resonance coherent fluorescence were recorded photographically between 200 and 260 nm. Resonance discrete and coherent fluorescence were observed at 250-255 and 220-225 nm bands at room temperature by flash photolysis technique. © 2003 Published by Elsevier B.V.
Anahtar Kelimeler : Flash spectroscopy, Fused silica, High resolution UV spectra, Resonance fluorescence, Silicon dioxide, article

ISSN: 13861425
23
P-Hertz excitation spectroscopy of an optical antenna, optical transmitter-receiver mechanism
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken , A. Ünlügedik , M. Hayvali , A. Yaman
Konu :
Biacetyl, Energy transfer, Flash photolysis, o-Xylene, Optical antenna
Yıl :
2005
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
o-Xylene sensitized biacetyl fluorescence and phosphorescence have been investigated and photosensitized fluorescence and phosphorescence lifetimes of biacetyl in the vapor phase have been determined. Attempts to detect the triplet of biacetyl by its absorption spectrum were unsuccessful, primarily due to, it is believed, the low extinction coefficients of the triplet, and the low triplet concentrations produced by the optical pumping device at room temperature. © 2004 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : Biacetyl, Energy transfer, Flash photolysis, o-Xylene, Optical antenna, article

ISSN: 13861425
24
Triplet-triplet optical energy transfer from benzophenone to naphthalene in the vapor phase
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Fuat Bayrakçeken
Konu :
Absorption, Benzophenone, Naphthalene, Sensitized phosphorescence, T-T energy transfer
Yıl :
2008
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
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 benzophenone emits photons in the phosphorescence band of benzophenone and these emitted photons, as a stream of particles, are absorbed by the acceptor molecule naphthalene, then excited naphthalene phosphoresces. In this investigation, sensitized phosphorescence decay times in different conditions were measured for benzophenone-naphthalene system in the vapor phase. 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, Sensitized phosphorescence, T-T energy transfer, article

ISSN: 13861425
25
Background defining during the imine formation reaction in FT-IR liquid cell
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Hilmi Namlı , Onur Turhan
Konu :
Background Defining, In Situ Time-Dependent FT-IR, ;Imine Formation
Yıl :
2006
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi
Kaydet
Imine formation is a very important chemical reaction because of its relevance to biological process. Therefore. it is crucial to follow whole reactionprocess in detail. The current work performed to monitor the whole imination reaction in real time in liquid cell by FT-IR spectroscopy. The complex spectral futures due to solvent, unreacted reagents, acid catalysis and other additives are eliminated by defining a background at the beginning or at any time during the reaction. This procedure also makes it possible to monitor the changes in the concentration of each component in the liquid cell. The consumption of the functional groups of the reagents results in absorbance due to the direct difference spectra while the appearance of functional groups is monitored as percentage transmittance. The concentration changes in the cell arising from the reaction gives the product spectra without having to isolate it from the mixture. It is also possible to see the intermediates appearing and disappearing during the reaction. This report also illustrates a brief application of the technique by time dependence of the peak highs in absorption (ABS) mode.
Anahtar Kelimeler : Background Defining, In Situ Time-Dependent FT-IR, , Imine Formation, article

ISSN: 1386-1425
26
Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Y. Erdogdu , O. Unsalan , D. Sajan , M. T. Gulluoglu
Konu :
Infrared spectra, Raman Spectra, Density functional theory, 6-Chloroflavone
Yıl :
2010
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers. (C) 2010 Elsevier B.V. All rights reserved. Ahi Evran UniversityAhi Evran University [A10/2009] This work was supported by the Research Fund of Ahi Evran University Project Numbers: A10/2009. We wish to thank the central laboratory of M ETU for Raman spectral recording and Gazi University Art and Science Faculty Department of Chemistry for infrared spectral recording. We wish thanks to Assoc. Prof. Dr Mustafa KURT for Gaussian 03W program package.

ISSN: 1386-1425
Sınıflandırma :
27
High-resolution discrete absorption spectrum of alpha-methallyl free radical in the vapor phase
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
F Bayrakceken , Z Telatar , F Ari , L Tuncyurek , I Karaaslan , A Yaman
Konu :
free radical; flash spectroscopy; lifetimes; alpha-methallyl radical; high-resolution absorption spectra
Yıl :
2006
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The alpha-methallyl free radical is formed in the flash photolysis of 3-methylbut-1-ene, and cis-pent-2-ene in the vapor phase, and then subsequent reactions have been investigated by kinetic spectroscopy and gas-liquid chromatography. The photolysis flash was of short duration and it was possible to follow the kinetics of the radicals decay, which occurred predominantly by bimolecular recombination. The measured rate constant for the alpha-methallyl recombination was (3.5 +/- 0.3) x 10(10) mol(-1.)l s(-1) at 295 +/- 2 K. The absolute extinction coefficients of the a-methallyl radical are calculated from the optical densities of the absorption bands. Detailed analysis of related absorption bands and lifetime measurements in the original a-methallyl high-resolution discrete absorption spectrum image were also carried out by image processing techniques. (c) 2005 Elsevier B.V. All rights reserved.
Anahtar Kelimeler : free radical, flash spectroscopy, lifetimes, alpha-methallyl radical, high-resolution absorption spectra, article

ISSN: 1386-1425
28
Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mehmet Karabacak , Mustafa Kurt
Konu :
IR and Raman spectra, DFT, 6-chloronicotinic acids, Vibrational frequencies, Molecular structure
Yıl :
2008
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform Raman spectra (3500-50cm(-1)) of the title Molecule in solid phase have been recorded, for (he first time. The geometrical parameters and energies have been obtained for all four conformers from DFT (B3LYP) with different basis sets calculations. There are four conformers, C1. C2. C3, and C4 for this molecule. The computational results diagnose the most stable conformer of 6-CNA as the C1 form. The vibrations of the two stable and two unstable conformers of 6-CNA are researched with the aid of quantum chemical calculations. The molecular structure. vibrational frequencies. infrared intensities and Raman scattering activities and theoretical vibrational spectra were calculated a pair Of Molecules linked by the intermolecular O-H center dot center dot center dot O hydrogen bond. The spectroscopic and theoretical results are compared to the Corresponding properties tor 6-CNA stable monomers and dimer of C1 conformer. (C) 2008 Published by Elsevier B.V. Scientific Research fund of Afyon Kocatepe UniversityAfyon Kocatepe University [051.FENED.07] This work was supported by the Scientific Research fund of Afyon 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 :
29
A new hydrogen-bonded pseudo-dimer Mn(III) Schiff base complex. The synthesis, X-ray structure and spectroscopic studies
Dergi Makalesi

Dergi Makalesi Open Access
Kaynak :
DSpace Makaleler
Yayıncı :
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Elif Güngör , Hülya Kara
Konu :
Schiff Base, Manganese(III) Complex, X-Ray Structure
Yıl :
2011
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Yayıncı Web Sitesi Tam Metin
Kaydet
A new hydrogen-bonded pseudo-dimer, [Mn(III)L1(CH3CH2OH)](2)(ClO4) (1) (L1 = N,N-bis(2-hydroxy-1-naphthalidenato)-1,2-diaminopropane) has been synthesized and characterized by UV-vis, IR, elemental analysis and crystal structure analysis. The single crystal X-ray diffraction reveals that the structure affords an elongated octahedral MnN2O4 coordination environment, geometry with the four donor atoms of the tetradentate Schiff base in the equatorial plane and with two ethanol molecule in axial positions with Mn-O = 2.265(2) and 2.266(2) angstrom.
Anahtar Kelimeler : Schiff Base, Manganese(III) Complex, X-Ray Structure, article

ISSN: 1386-1425
30
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
Dergi Makalesi

Dergi Makalesi
Kaynak :
DSpace Makaleler
Yayıncı :
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M. Karabacak , M. Cinar , M. Kurt , P. Chinna Babu , N. Sundaraganesan
Konu :
DFT, Vibrational spectra, NMR, NLO, Electronic properties, 1-Pyrenecarboxylic acid
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yayıncı Web Sitesi
Kaydet
The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities of 1PCA were calculated by DFT method with 6-311G(d,p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated C-13 and H-1 NMR chemical shifts using gauge including atomic orbitals (GIAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites IPCA molecule. (C) 2013 Elsevier B.V. All rights reserved.

ISSN: 1386-1425

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