Theoretical studies of molecular structure and vibrational spectra of 2-ethyl-1H-benzo[d]imidazole


Arslan H., Algul Ö.

ASIAN JOURNAL OF CHEMISTRY, vol.19, no.3, pp.2229-2235, 2007 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 19 Issue: 3
  • Publication Date: 2007
  • Journal Name: ASIAN JOURNAL OF CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2229-2235
  • Keywords: 2-ethyl-1H-benzo[d]imidazole, DFT, Hartree-Fock method, infrared spectrum, molecular calculations, BENZIMIDAZOLE, COMPLEXES, DERIVATIVES, ANALOGS, AGENTS, RAMAN
  • Erzincan Binali Yildirim University Affiliated: Yes

Abstract

Molecular geometry and vibrational spectra of 2-ethyl-1H-benzo[d]imidazole in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional (B3LYP) methods with 63 1 G(d) basis set. The computational frequencies are in good agreement with the observed results. Comparison of the observed fundamental vibrational frequencies of 2-ethyl-1H-benzo[d]imidazole and calculated by density functional B3LYP and Hartree Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational spectra.