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1
Investigation of anticancer properties of caffeinated complexes via computational chemistry methods
Araştırma Makalesi

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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Ayhan Üngördü , Koray Sayin
Yıl :
2018
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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DOI : 10.1016/j.saa.2017.12.013
Sayi :193
Sayfa :147-155
Sınıflandırma :
Kimya %85
2
Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic schiff-base ligand
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Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Duran Karakaş , Tuba Alagöz Sayin , Sultan Erkan Kariper , Koray Sayin
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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DOI : 10.1016/j.saa.2014.05.097
Sayi :133
Sayfa :348-356
Sınıflandırma :
3
The effects of thermal quenching on the excited-state intramolecular proton transfer reaction in 3-hydroxyflavones
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Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Alexander P Demchenko , Sule Oncul
Yıl :
2006
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The 3-hydroxyflavone (3HF) and its derivatives are the classical objects in the studies of the mechanisms of excited-state intramolecular proton transfer (ESIPT) reaction due to very frequent observation of two separate bands in fluorescence emission belonging to reactant and reaction product. Those of them possessing electron-donor groups in 4' position find many applications as fluorescence sensors and probes because of their much higher sensitivity of their two-band ratiometric response to interactions with the environment. We report on the strong differences between 3HF and such derivatives in the behavior of their fluorescence spectra as a function of temperature. The thermal quenching changes the intensity ratio of two bands strongly for 3HF but does not change it for its studied derivatives. These results are interpreted in terms of different kinetic mechanisms of ESIPT reaction. In 3HF the equilibrium between the two excited-state species is not established prior to emission, so that the ESIPT reaction is under kinetic control, but in these derivatives the equilibrium is established faster than the emission and the reaction is under thermodynamic control. We suggest that the thermal perturbation of fluorescence spectra can be an extremely simple and convenient alternative to time-resolved spectroscopy for determining if slow irreversible or fast reversible ESIPT reaction gives rise to two bands of fluorescence spectra of similar magnitude. This is essential for the development of new wavelength-ratiometric fluorescence sensors and probes. (c) 2005 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2005.10.002
Sayi :65
issue :1
Sayfa :179-183
Sınıflandırma :
Kimya %98
4
Determination of structural and vibrational properties of 6-quinolinecarboxaldehyde using FT-IR, FT-Raman and Dispersive-Raman experimental techniques and theoretical HF and DFT (B3LYP) methods
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Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M Kocademir , V Kucuk , M Kumru
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)) and Dispersive-Raman (3500-50 cm(-1)) spectra of solid sample of 6-quinolinecarboxaldehyde (6QC) have been recorded. The structure, vibrational frequencies, IR intensities, Raman activities and thermodynamic properties of the two possible aldehyde rotamers of 6QC have been calculated at the Hartree-Fock (HF) and density functional B3LYP levels employing 6-311++G(d,p) basis set. The complete assignments were performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Since HF and B3LYP mode definitions of this molecule are quite similar to each other, we only give in Table 3 PED of Rod calculated at B3LYP level for the sake of simplicity. Potential energy surface has been scanned over the C3-C2-C1=O16 torsion angle. When the O atom of the aldehyde is farther away than the nitrogen atom of the quinoline, 6QC has the lowest possible energy, and thus is in its ground state. The scaled theoretical frequencies of the lowest energy rotamer agree also slightly better than those of the higher energy rotamer with the experimental frequencies. The thermodynamic characteristics of the ground state of 6QC have been theoretically investigated at 298.15 K temperature. (c) 2012 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2012.05.001
Sayi :96
Sayfa :242-251
Sınıflandırma :
5
Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo4,5-cpyridin-5-ium chloride hydrate
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Yakup Baran , Namik Ozdemir , Murat Turkyilmaz
Yıl :
2011
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C12H14N3O+.Cl-.H2O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-31 1++G(d,p) level. (C) 2011 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2011.07.063
Sayi :82
issue :1
Sayfa :360-367
Sınıflandırma :
6
Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzodthiazol-2(3H)-one
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mustafa Kumalar , Erol Tasal
Yıl :
2013
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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FT-IR spectra was recorded for 3-(2-(4-isopropylpiperazin- 1 -yl)-2-oxoethyl)-6-(4-methoxybenzoyl) benzo [d]thiazol-2(3H)-one molecule (abbreviated as IOMBT) sample in solid state. Conformational analysis of IOMBT was performed to determine the most stable conformer. Potential energy curves of IOMBT were obtained performing a relaxed scan of D1-7 dihedral angels at B3LYP/6-311++G(d,p) level of theory. Geometrical parameters of these structures were optimized by using the same method. The molecular geometry of IOMBT was reoptimized at DFT(B3LYP) and HF methods using 6-311++G(d,p), 6-311+G(d), 6-311G(d,p), 6-311G(d) and 6-31++G(d,p) basis sets for the lowest energy conformer. The vibrational frequencies, IR intensities were calculated at DFT(B3LYP) and HF methods. The thermodynamic parameters (such as zero-point vibrational energy, E-HOMO, E-LUMO, thermal corrections to energy, enthalpy and Gibbs free energy, and entropy) have also been computed. The LUMO-HOMO energy gap of IOMBT shows that the energy gap reflects the chemical reactivity and the level of conductivity of the molecule. (C) 2012 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2012.08.083
Sayi :101
Sayfa :204-217
Sınıflandırma :
7
Theoretical calculations of a compound formed by Fe+3 and tris(catechol)
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Ramazan Mammadov , Asli Ozturk Kiraz , Yesim Kara , Izzet Kara
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Phenolic compounds generally have special smell, easily soluble in water, organic solvents (alcohols, esters, chloroform, ethyl acetate), in aqueous solutions of bases, colorless or colorful, crystalline and amorphous materials. Phenols form colorful complexes when they form compounds with heavy metals. In this study, the structural properties of a compound formed by catechol and Fe+3 are investigated theoretically. The electronic and thermodynamic properties of the complex were also investigated in gas phase and organic solvents at B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) basis set. The formation of Fe-tris(catechol) complex compound is exothermic, and it is difficult to obtain the complex as the temperature increases. The observed and calculated FT-IR and geometric parameters spectra are in good agreement with empirical. (C) 2015 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2015.04.058
Sayi :149
Sayfa :592-599
Sınıflandırma :
8
FT-IR and FT-Raman spectroscopic and DFT theoretical studies on 4-azabenzimidazole
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Serdar Badoglu , Senay Yurdakul
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The Becke, three-parameter, Lee-Yang-Parr exchange-correlation functional have been used to study the geometry, relative energy, frequency and intensity of the vibrational bands of the 4-azabenzimidazole (4AB) tautomers and the most stable tautomer's homodimers. FT-IR and Raman spectra of the 4AB have been measured in the regions 4000-100 cm(-1) and 3500-100 cm(-1), respectively for the first time. The stability of 4AB tautomers were reported. All vibrational frequencies assigned in detail with the help of total energy distribution (TED) and isotopic shifts. The energy and atomic charges were discussed. N-H center dot center dot center dot N type intermolecular hydrogen bonding interactions were suggested for 4AB dimeric forms. H-1 and C-13 NMR properties have been calculated for the most stable two tautomeric forms using the gauge independent atomic orbital (GIAO) method. (C) 2012 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2011.12.073
Sayi :89
Sayfa :252-258
Sınıflandırma :
9
Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
N Sundaraganesan , M Yilmaz , S Sayin , S Okur , M Karabacak , M Kurt
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500 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 (DFF) using B3LYP method with 6-31G(d) basis set. The vibrational frequencies were calculated for the studied molecule by DFT method, and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Finally the calculation results were applied to simulate infrared and Raman spectra of the compound. Obtained these spectra also showed good agreement with observed spectra. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizability and first hyperpolarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2012.03.070
Sayi :94
Sayfa :126-133
Sınıflandırma :
10
Mercuric ion detection by plasmon-enhanced spectrophotometric ellipsometer using specific oligonucleotide probes
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mustafa Oguzhan Caglayan
Yıl :
2020
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Pollution due to heavy metal ions, including mercury, has become a major issue because of their toxicities. It is required to monitor mercury levels in aqueous media using fast and selective methods with high accuracy. Ellipsometry is a promising technique for instance when it's combined with the plasmon resonance phenomena. We reported a biosensor system available for qualitative/quantitative determination ofmercuric ions in aqueous media where both the spectrophotometric ellipsometry and oligonucleotide recognition elements were used. A single step assay using both a linear (ProbeL) and a hair-pin (ProbeH) type oligonucleotide probe as a recognition element, in addition to a sandwich-type (ProbeLS) assay were developed and compared. The detection limits were 0.23 nM, 0.03 nM and 0.15 pM for ProbeL, ProbeH and ProbeLS, respectively. The detection range was between 0.05 nM and 100 nM Hg2+ for all assays proposed herein. (C) 2020 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2020.118682
Sayi :241
Sınıflandırma :
11
New perylenebisimide decorated cyclotriphosphazene heavy atom free conjugate as singlet oxygen generator
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Elif Senkuytu , Hande Eserci , Elif Okutan
Yıl :
2019
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Perylenebisimide-cyclotriphosphazene based inorganic-organic system was synthesized by a multistep procedure. The substitution reaction of asymmetric perylenebisimide (PBI) derivative with the hexachloroyclotriphosphazene (trimer) resulted in the formation of fully PBI decorated cyclotriphosphazene (5). The identity of newly synthesized compound (5) was confirmed by using P-31, H-1 and C-13 NMR spectroscopies and mass spectrometry. The photophysical (UV-Vis absorption, fluorescence emission, fluorescence lifetime and fluorescence quantum yield) and photochemical (the singlet oxygen generation, and photostability) properties of this conjugate were investigated as novel heavy atom free triplet photosensitizer. The singlet oxygen quantum yield of the PBI-cyclotriphosphazene (5) was calculated to be 0.86 which is good for a heavy atom free triplet photosensitizer. These results will add to the development of cyclotriphosphazene based heavy atom free singlet oxygen triplet photosensitizer systems for applications in organic oxygenation reactions. (C) 2019 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2019.117232
Sayi :222
Sınıflandırma :
12
Two new heterodinuclear Schiff base complexes: Synthesis, crystal structure and thermal studies
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Raif Kurtaran , Hulya Kara , Ahmet Karahan , Yasemin Yahsi , Cigdem Hopa , Alper Yardan
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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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. (C) 2014 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2014.08.091
Sayi :137
Sayfa :351-356
Sınıflandırma :
13
Vibrational (FT-IR and FT-raman), electronic (UV{ extendash}vis), NMR (1h and 13c) spectra and reactivity analyses of 4,5-dimethyl-o-phenylenediamine
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Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Mehmet Karabacak , Salih Gunnaz , Caglar Karaca , Ahmet Atac
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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DOI : 10.1016/j.saa.2014.04.003
Sayi :130
Sayfa :516-525
Sınıflandırma :
14
Synthesis, experimental spectra (IR {&} raman and NMR), vibrational analysis and theoretical DFT investigations of n-(5-(4-methylbenzoyl)-2-oxo-4-(4-methylphenyl)pyrimidine-1(2h)-yl)-4-methylbenzamide
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Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Talat Özpozan , Zülbiye Önal , Emine Şahan , Lütfiye Aydın
Yıl :
2014
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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DOI : 10.1016/j.saa.2014.02.176
Sayi :129
Sayfa :22-34
15
Usage of thiocyanate-based ionic liquid as new optical sensor reagent: Absorption and emission based selective determination of Fe (III) ions
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Serdar Yildirim , Ozlem Oter , Merve Zeyrek Ongun , Sibel Oguzlar , Muge Coldur
Yıl :
2020
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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In this work, the ionic liquid 1-butyl-3-methylimidazolium thiocyanate ([BMIM][SCN]) was evaluated for the first time for its probable usage as new optical sensor reagent for the determination of several metal ions. The ionic liquid exhibited a selective and sensitive response to iron ions in acidic aqueous solutions among all of the tested metal ions. The ([BMIM][SCN]) was encapsulated in ethyl cellulose (EC) matrix in the form of continuous thin films. The effect of [BMIM][SCN] concentration and pH to iron response, the fluorescence quantum yield, the absorption, emission and excitation based characteristics of the ionic liquid in presence of Fe3+ and Fe2+ ions were investigated in both EC and [BMIM][SCN]/aqueous buffer solution mixtures. As a result, the highly sensitive, selective and rapid responding optical sensor reagent which does not need any time-consuming extraction, oxidation and reduction procedures was presented for the distinguishing determination of Fe3+ and Fe2+ in both aqueous solutions and solid thin film matrix. The ionic liquid exhibited a better emission and absorption based response for Fe3+ ions when compared with the Fe2+ ions. The molar absorptivity constant in presence of ionic liquid-based SCN- was enhanced 10 times to 1.21 x 10(4) L mol(-1) cm(-1) for Fe3+ ions in the solution phase. Linear absorption and emission-based calibration graphs were obtained for a wide concentration range of 8.0 x 10(-8) -6.2 x 10(-4)M and 8.0 x 10(-8)-6.2 x 10(-5)M for Fe3+, respectively. Limit of detection (LOD) values for absorption and emission-based methods were 2.48 x 10(-5) and 2.4 x 10(-8), respectively. The reaction is instantaneous and absorbance remains stable for over 4 months. (c) 2019 Published by Elsevier B.V.
DOI : 10.1016/j.saa.2019.117385
Sayi :224
Sınıflandırma :
Kimya %100
Nanokimya %55
16
Perturbation of planarity as the possible mechanism of solvent-dependent variations of fluorescence quantum yield in 2-aryl-3-hydroxychromones
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
AP Demchenko , VG Pivovarenko , AS Klymchenko
Yıl :
2003
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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In order to understand the unexpectedly low quantum yields of 3-hydroxyflavones (3-HFs) in certain solvents, such as acetonitrile or ethyl acetate, the comparative study of solvent-dependent properties of parent 3-HF, 2-furyl-3-hydroxychromone and 2-benzofuryl-3-hydroxychromone derivatives have been pin-formed. The results suggest that the formation of intermolecular hydrogen bond of 3-hydroxy group with the solvent favors non-planar conformations of phenyl group with respect to chromone system. This steric hindrance is not observed in the case of furan- and benzofuran-substituted 3-hydroxychromones (3-HCs). These results suggesting, new strategy for dramatic improvement of fluorescence properties of 3-HCs as two-wavelength ratiometric fluorescence probes. (C) 2002 Elsevier Science B.V. All rights reserved.
DOI : 10.81043/aperta.93679
Sayi :59
issue :4
Sayfa :787-792
Sınıflandırma :
Kimya %100
Organik Kimya %45
17
Photodynamic therapy potential of thiol-stabilized CdTe quantum dot-group 3A phthalocyanine conjugates (QD-Pc)
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Vefa Ahsen , Hulya Yanik , Mahmut Durmus , Duygu Aydin Tekdas
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Thiol stabilized CdTe quantum dot (QD) nanoparticles were synthesized in aqueous phase and were used as energy donors to tetra-triethyleneoxythia substituted aluminum, gallium and indium phthalocyanines through fluorescence resonance energy transfer (FRET). Energy transfer occurred from the QDs to phthalocyanines upon photoexcitation of the QDs. An enhancement in efficiency of energy transfer with the nature of the carboxylic thiol stabilizer on the QDs was observed. As a result of the nanoparticle and the phthalocyanine mixing, the photoluminescence efficiency of the phthalocyanine moieties in the mixtures does not strictly follow the quantum yields of the bare phthalocyanines. The photochemistry study of phthalocyanines in the presence of the QDs revealed high singlet oxygen quantum yield, hence the possibility of using QDs in combination with phthalocyanines as photosensitizers in photodynamic therapy of cancer. The fluorescence of the CdTe quantum dots-phthalocyanine conjugates (QDs-Pc) were effectively quenched by addition of 1,4-benzoquinone. (C) 2012 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2012.03.036
Sayi :93
Sayfa :313-320
Sınıflandırma :
18
Novel axially carborane-cage substituted silicon phthalocyanine photosensitizer; synthesis, characterization and photophysicochemical properties
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Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Ali Erdogmus , Tarik Eren , Cemil Dizman , Goknur Yasa Atmaca
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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The novel axially dicarborane substituted silicon (IV) (SiPc-DC) phthalocyanine was synthesized by treating silicon phthalocyanine dichloride SiPc(Cl)(2) (SiPc) with o-Carborane monool. The compound was characterized by mass spectrometry, UV Vis, FT-IR, H-1 and B-11 Nuclear Magnetic Resonance Spectroscopy (NMR). Spectral, photophysical (fluorescence quantum yield) and photochemical (singlet oxygen (Phi(Delta)) and photodegradation quantum yield (Phi(d))) properties of the complex were reported in different solutions (Dimethyl sulfoxide (DMSO), Dimethylformamide (DMF) and Toluene). The results of spectral measurements showed that both SiPc and carborane cage can have potential to be used as sensitizers in photodynamic therapy (PDT) and boron neutron capture therapy (BNCT) by their singlet oxygen efficiencies (Phi(Delta)= 0.41, 0.39). (C) 2014 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2014.08.035
Sayi :137
Sayfa :244-249
Sınıflandırma :
Kimya %100
Organik Kimya %86
19
Application of ATR-FTIR spectroscopy and chemometrics for the discrimination of human bone remains from different archaeological sites in Turkey
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Yilmaz Selim Erdal , Cuauhtemoc Araujo-Andrade , Elif Hilal Sen , Kameray Ozdemir , Sevgi Haman Bayari
Yıl :
2020
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Examining diagenetic parameters such as the organic carbonate contents and the crystallinity of bone apatite quantify the post-mortem alteration of bone. Burial conditions are one of the factors that can influence the diagenesis process. We studied the changes to the organic and mineral components and crystallinity of human bone remains from five Medieval sites in Turkey: Hakemi Use, Komana, Iznik, Oluz Hoyuk and Tasmasor using Attenuated Total Reflectance Fourier TransformInfrared spectroscopy (ATR-FTIR) and principal component analysis (PCA).
DOI : 10.1016/j.saa.2020.118311
Sayi :237
Sınıflandırma :
20
Spectral characterization and antimicrobial activity of 2-(5-chloro/nitro-1H-benzimidazol-2-yl)-4-bromo/nitro-Phenols and their zinc(II) complexes
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
A Seher Birteksoz , Ismail Boz , Aydin Tavman
Yıl :
2010
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
2-(5-Chloro/nitro-1H-benzimidazol-2-yl)-4-bromo/nitro-phenols (HL(x); x=1-4) and their complexes with zinc(II)nitrate have been synthesized and characterized. In the tetrahedral mononuclear complexes, the ligands are bidentate, via the imine nitrogen and the phenolate oxygen atoms. The structures of the complexes were confirmed on the basis of elemental analysis, molar conductivity, TGA, FT-IR. NMR, mass and UV-vis spectroscopy. The optimized geometry of the complexes was derived from theoretical calculation in DGauss/DFT level on CACHE program. From theoretical calculations it was found that bromo derivatives of the ligands (HL(1) and HL(3)) have higher stability than the other ligands and similarly, their Zn(II) complexes have higher stability than the other complexes. The antimicrobial activities of the compounds were evaluated using the disk diffusion method against six bacteria and Candida albicans. All of the complexes exhibited selective antibacterial activity on Staphylococcus epidermidis. HL(3) and [Zn(L(1))(2)]center dot H(2)O are more active than Ciprofloxazin and, [Zn(L(2))(2)] has antibacterial activity as potent as Ciprofloxazin against S. epidermidis. (c) 2010 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2010.05.008
Sayi :77
issue :1
Sayfa :199-206
Sınıflandırma :
21
Novel fully-BODIPY functionalized cyclotetraphosphazene photosensitizers having high singlet oxygen quantum yields
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Esra Tanriverdi Ecik , Elif Senkuytu
Yıl :
2017
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Novel fully-BODIPY functionalized dendrimeric cyclotetraphosphazenes (FBCP 1 and 2) have been synthesized and characterized by H-1, C-13 and P-31 NMR spectroscopies. The photophysical and photochemical properties of FBCP 1 and 2 are investigated in dichloromethane solution. The effectiveness of singlet oxygen generation was measured for FBCP 1 and 2 by UV-Vis spectra monitoring of the solution of 1,3-diphenylisobenzofuran (DPBF), which is, a well-known trapping molecule used in detection of singlet oxygen. FBCP 1 and 2 show high molar extinction coefficients in the NIR region, good singlet oxygen quantum yields and appropriate photo degradation. The data presented in the work indicate that the dendrimeric cyclotetraphosphazenes are effective singlet oxygen photosensitizers that might be used for various areas of applications such as photodynamic therapy and photocatalysis. (C) 2017 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2017.03.065
Sayi :182
Sayfa :26-31
Sınıflandırma :
22
Combined experimental and theoretical studies on the vibrational spectra of 2-quinolinecarboxaldehyde
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
M Kumru , A Altun , V Kucuk
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Combined experimental and theoretical studies have been performed on the structure and vibrational spectra (IR and Raman spectra including far region) of 2-quinolinecarboxaldehyde. Hartree-Fock (HF) and density functional B3LYP calculations have been employed with the 6-311++G(d,p) basis set for investigating the structural and spectroscopic properties of two possible aldehyde rotamers of 2-quinolinecarboxaldehyde. When the 0 atom of the aldehyde is farther away than the nitrogen atom of the quinoline, 2-quinolinecarboxaldehyde has the lowest possible energy, and thus is in its ground state. The computed vibrational frequencies of this lowest energy rotamer agree also slightly better than those of the higher energy rotamer with the experimental frequencies after the computed frequencies are scaled. (C) 2011 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2011.09.026
Sayi :85
issue :1
Sayfa :92-98
Sınıflandırma :
23
Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
L Sari , A Altun , H M Alfanda , M Kocademir , V Kucuk , M Kumru
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm-1), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 degrees C). Geometry parameters, potential energy surface about C CH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15 K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. (C) 2014 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2014.06.094
Sayi :134
Sayfa :81-89
Sınıflandırma :
24
Development of a new catalase activity assay for biological samples using optical CUPRAC sensor
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Resat Apak , Fulya Ustun Alkan , Kubilay Guclu , Mustafa Ozyurek , Burcu Bekdeser
Yıl :
2014
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
novel catalase activity assay was developed for biological samples (liver and kidney tissue homogenates) using a rapid and low-cost optical sensor-based 'cupric reducing antioxidant capacity' (CUPRAC) method. The reagent, copper(II)-neocuproine (Cu(II)-Nc) complex, was immobilized onto a cation-exchanger film of Nafion, and the absorbance changes associated with the formation of the highly-colored Cu(I)-Nc chelate as a result of reaction with hydrogen peroxide (H2O2) was measured at 450 nm. When catalase was absent, H2O2 produced the CUPRAC chromophore, whereas catalase, being an effective H2O2 scavenger, completely annihilated the CUPRAC signal due to H2O2. Thus, the CUPRAC absorbance due to H2O2 oxidation concomitant with Cu(I)-Nc formation decreased proportionally with catalase. The developed sensor gave a linear response over a wide concentration range of (0.68-78.6 mu M). This optical sensor-based method applicable to tissue homogenates proved to be efficient for low hydrogen peroxide concentrations (physiological and nontoxic levels) to which the widely used UV method is not accurately responsive. Thus, conventional problems of the UV method arising from relatively low sensitivity and selectivity, and absorbance disturbance due to gaseous oxygen evolution were overcome. The catalase findings of the proposed method for tissue homogenates were statistically alike with those of HPLC. (C) 2014 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2014.04.178
Sayi :132
Sayfa :485-490
Sınıflandırma :
Kimya %100
Biyokimya %97
25
The novel anthracene decorated dendrimeric cyclophosphazenes for highly selective sensing of 2,4,6-trinitrotoluene (TNT)
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Bunyemin Cosut , Serkan Yesilot , Gurkan Kesan , Sureyya Oguz Tumay , Emrah Ozcan
Yıl :
2019
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Novel fluorescent anthracene-decorated cyclotri- and cyclotetraphosphazenes (5 and 6) are designed and synthesized, and their chemosensor behaviors against nitroaromatic compounds are examined by UV/Vis and fluorescence spectroscopies for addressing the sensors with cyclophosphazenes for 2,4,6-trinitrotoluene detection. The fluorescence intensities of (5 and 6) are found to be selectively quenched by only 2,4,6-trinitrotoluene through the non-covalent pi center dot center dot center dot pi stacking interactions between anthracene-substituted cyclophosphazenes and 2,4,6-trinitrotoluene. In addition, cyclic voltammetry and theoretical calculation of novel sensor systems are studied. The proposed fluorescent sensor systems are critical in terms of practical detection of 2,4,6-trinitrotoluene. (C) 2019 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2019.05.020
Sayi :220
Sınıflandırma :
Kimya %100
Nanokimya %83
26
Synthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
H H Kart , M Karabacak , S Ozdemir Kart , A Bayrakdar , H Dal , T Hokelek , S Solak , M Karakus
Yıl :
2014
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
The compound 2 has been synthesized from the reaction of 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide and (R)-1-[3,5-Bis(trifloromethyl)phenyl]ethanol in toluene. The obtained crude dithiophosphonic acid 1 has been treated with the excess of N(C2H5)(3) to give rise to 2, [(+HN(C2H5)(3)][(O-CH3CH-C6H3(CF3)(2))(CH3OC6H4)PS2-]. The compound 2 has been characterized by using the spectroscopic methods such as IR, H-1, C-13, P-31 NMR and structural analysing method such as X-ray crystallography. It crystallizes in the orthorhombic system, whose space group is P2(1)2(1)2(1). It consists of a dithiophosphonate bridged methoxyphenyl and bis(triflorophenylethyl) groups and a triethylammonium moiety linked by N-H center dot center dot center dot S and C-H center dot center dot center dot F hydrogen bonds. In the crystal structure, the C17H14F6O2PS2 molecule is elongated along the b-axis and stacked along the a-axis. The triethylammonium, N(CH2CH3)(3), molecule fill in the cavities between the C17H14F6O2PS2 molecule. Moreover, ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are also carried out to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the compound 2. The experimental results and theoretical calculations have been compared, and they are found to be in good agreement. (C) 2013 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2013.11.094
Sayi :122
Sayfa :582-590
Sınıflandırma :
27
Artificial neural network modeling of photocatalytic removal of a disperse dye using synthesized of ZnO nanoparticles on montmorillonite
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Mohsen Sheydaei , Semra Karaca , Alireza Khataee , Murat Kiransan
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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In this study, the photocatalytic ability of ZnO/Montmorilonite (ZnO/MMT) nanocomposite under UV-A, UV-B and UV-C radiation was investigated. ZnO nanoparticles were synthesized on the surface of MMT and used as photocatalyst in decolorization of Disperse Red 54 (DR54) solution. Synthesized nanocomposite was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) techniques and nitrogen adsorption/desorption isotherms curves. The average width of synthesized ZnO particles is in the range of 30-45 nm. Effect of UV light regions, initial dye concentration, initial dosage of nanocomposite, and reusability of catalyst was studied on decolorization efficiency. The highest decolorization efficiency was achieved under UV-C radiation. A three-layered feed forward back propagation artificial neural network model was developed to predict the photocatalysis of DR54 under UV-C radiation. According to ANN model the ZnO/MMT dosage with a relative importance of 49.21% is the most influential parameter in the photocatalytic decolorization process. (C) 2015 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2014.12.100
Sayi :140
Sayfa :465-473
Sınıflandırma :
Kimya %99
Kataliz %91
28
Structural, spectral, NLO and MEP analysis of the MgO2ti2(OPri})6, MgO2ti2(OPri})2(acac)4 and MgO2ti2(OPri})2(bzac)4 by DFT method
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Yazar(lar) :
Duran Karakaş , Koray Sayin
Yıl :
2015
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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Kaydet Alıntıla
DOI : 10.1016/j.saa.2015.02.086
Sayi :144
Sayfa :176-182
Sınıflandırma :
29
New metal based drugs: Spectral, electrochemical, DNA-binding, surface morphology and anticancer activity properties
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Ibrahim Demirtas , Aysegul Golcu , Mustafa Cesme
Yıl :
2015
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
The NSAID piroxicam (PRX) drug was used for complex formation reactions with Cu(II), Zn(II) and Pt(II) metal salts have been synthesized. Then, these complexes have been characterized by spectroscopic and analytical techniques. Thermal behavior of the complexes were also investigated. The electrochemical properties of all complexes have been investigated by cyclic voltammetry (CV) using glassy carbon electrode. The biological activity of the complexes has been evaluated by examining their ability to bind to fish sperm double strand DNA (FSFSdsDNA) with UV spectroscopy. UV studies of the interaction of the PRX and its complexes with FSdsDNA have shown that these compounds can bind to FSdsDNA. The binding constants of the compounds with FSdsDNA have also been calculated. The morphology of the FSdsDNA, PRX, metal ions and metal complexes has been investigated by scanning electron microscopy (SEM). To get the SEM images, the interaction of compounds with FSdsDNA has been studied by means of differential pulse voltammetry (DPV) at FSdsDNA modified pencil graphite electrode (PGE). The decrease in intensity of the guanine oxidation signals has been used as an indicator for the interaction mechanism. The effect of proliferation PRX and complexes were examined on the HeLA and C6 cells using real-time cell analyzer with four different concentrations. (C) 2014 Published by Elsevier B.V.
DOI : 10.1016/j.saa.2014.06.144
Sayi :135
Sayfa :887-906
Sınıflandırma :
30
The antibacterial activity of some sulfonamides and sulfonyl hydrazones, and 2D-QSAR study of a series of sulfonyl hydrazones
Araştırma Makalesi

Araştırma Makalesi
Open Access
Kaynak :
Aperta - TÜBİTAK Açık Arşivi
Dergi:
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Yazar(lar) :
Nurcan Karacan , Servet Ozcan , H Guzin Aslan
Yıl :
2012
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Kaydet Alıntıla
Benzenesulfonicacid-1-methylhydrazide (1) and its four aromatic sulfonyl hydrazone derivatives (laid). N-(3-amino-2-hydroxypropyl)benzene sulfonamide (2) and N-(2-hydroxyethyl)benzenesulfonamide (3) were synthesized and their structures were determined by IR, H-1 NMR, C-13 NMR, and LCMS techniques. Antibacterial activities of new synthesized compounds were evaluated against various bacteria strains by microdilution and disk diffusion methods. The experimental results show that presence of OH group on sulfonamides reduces the antimicrobial activity, and antimicrobial activities of the sulfonyl hydrazones (1a-1d) are smaller than that of the parent sulfonamide (1), except Candida albicans. In addition, 2D-QSAR analysis was performed on 28 aromatic sulfonyl hydrazones as antimicrobial agents against Escherichia coli and Staphylococcus aureus. In the QSAR models, the most important descriptor is total point-charge component of the molecular dipole for E. coli, and partial negative surface area (PNSA-1) for S. aureus. (C) 2012 Elsevier B.V. All rights reserved.
DOI : 10.1016/j.saa.2012.08.043
Sayi :98
Sayfa :329-336
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