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1
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Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

100%
Kaya Kinaytürk N., Oturak H.
Acta Physica Polonica A
|
2016
|
vol. 130
|
issue 1
276-281
EN
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
2
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Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

81%
Oturak H., Kaya Kinaytürk N., Şahın G.
Acta Physica Polonica A
|
2015
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vol. 128
|
issue 2B
B-417-B-421
EN
In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, ^1H and ^{13}C nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.
3
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Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

61%
Oturak H., Kaya Kinaytürk N., Topuz M., Kutlu N., Kaynaker E., Talıp P., Sert Y.
Acta Physica Polonica A
|
2017
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vol. 132
|
issue 3
1192-1199
EN
Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.
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