Structure and Vibrational Studies of +/- 1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method


OTURAK H. , Kinayturk N. , ŞAHİN G.

ACTA PHYSICA POLONICA A, cilt.128, 2015 (SCI İndekslerine Giren Dergi) identifier identifier

Özet

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, H-1 and C-13 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.

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 13C 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.