Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

Sert Y., Ucun F.

INDIAN JOURNAL OF PHYSICS, cilt.87, sa.8, ss.809-818, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 87 Sayı: 8
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1007/s12648-013-0293-5
  • Dergi Adı: INDIAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Sayfa Sayıları: ss.809-818
  • Anahtar Kelimeler: Nitrobenzonitrile, Vibrations, IR spectra, Raman spectra, HF, DFT, NORMAL-COORDINATE ANALYSIS, AB-INITIO CALCULATIONS, RAMAN-SPECTRA, BENZENE-DERIVATIVES, MICROWAVE-SPECTRUM, FT-RAMAN, BENZONITRILE, DFT, IR, HF
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.