Vibrational spectrum and assignments of 2-(4-methoxyphenyl)-1 H-benzo[d]imidazole by ab initio Hartree-Fock and density functional methods

Arslan H., Alguel Ö.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.70, sa.1, ss.109-116, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 70 Sayı: 1
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.07.027
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.109-116
  • Anahtar Kelimeler: ab initio, HF, DFT, FT-IR ATR spectrum, benzimidazole, SOLVENT-FREE CONDITIONS, INFRARED-SPECTRA, 2-SUBSTITUTED BENZIMIDAZOLES, MICROWAVE-IRRADIATION, MOLECULAR-STRUCTURE, PLATINUM(II) COMPLEXES, POLYPHOSPHORIC ACID, SCALE FACTORS, DRY MEDIUM, DERIVATIVES
  • Erzincan Binali Yıldırım Üniversitesi Adresli: Hayır

Özet

The room temperature attenuated total reflection Fourier transform infrared spectrum of the 2-(4-methoxyphenyl)-1H-benzo[d]imidazole has been recorded with diamond/ZnSe prism. The conformational behaviour, structural stability of optimized geometry, frequency and intensity of the vibrational bands of the title compound were investigated by utilizing ab initio calculations with 6-311G** basis set at HF, B3LYP, BLYP, B3PW91 and mPW1PW91 levels. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions using VEDA 4 program. Furthermore, the optimal uniform scaling factors calculated for the title compound are 0.9120, 0.9596, 0.9660, 0.9699, and 0.9993 for HF, mPW1PW91, B3PW91, B3LYP and BLYP methods, respectively. (C) 2007 Elsevier B.V. All rights reserved.