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Journal of Spectroscopy and Dynamics 2014, 4: 10
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Research Article
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A theoretical study on 4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione molecule
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A. Pekparlaka, A. Başoğlua, Ö. Tamera, D. Avcıa, M. Dinçerb, Y. Atalaya
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a Sakarya Üniversitesi, Fen Edebiyat Fakültesi Fizik Bölümü, 54140, Adapazari, Türkiye
b Ondokuz Mayis Üniversitesi, Fen Fakültesi Fizik Bölümü, 55139, Samsun,Türkiye
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Abstract |
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The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of 4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31 G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with spectra the experimental bands observed.
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Keywords |
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4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione; DFT and HF; IR and NMR spectra; Structure elucidation; Vibrational assignment
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