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

Arslan H., Algul Ö.

ASIAN JOURNAL OF CHEMISTRY, cilt.19, sa.3, ss.2229-2235, 2007 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 19 Sayı: 3
  • Basım Tarihi: 2007
  • Dergi Adı: ASIAN JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2229-2235
  • Anahtar Kelimeler: 2-ethyl-1H-benzo[d]imidazole, DFT, Hartree-Fock method, infrared spectrum, molecular calculations, BENZIMIDAZOLE, COMPLEXES, DERIVATIVES, ANALOGS, AGENTS, RAMAN
  • Erzincan Binali Yıldırım Üniversitesi Adresli: Hayır

Özet

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.