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


OTURAK H. , Kinayturk N. , ŞAHİN G.

ACTA PHYSICA POLONICA A, vol.128, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 128
  • Publication Date: 2015
  • Doi Number: 10.12693/aphyspola.128.b-417
  • Title of Journal : ACTA PHYSICA POLONICA A

Abstract

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.

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.