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, vol.87, no.8, pp.809-818, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 87 Issue: 8
  • Publication Date: 2013
  • Doi Number: 10.1007/s12648-013-0293-5
  • Journal Name: INDIAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.809-818
  • Keywords: 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 University Affiliated: Yes

Abstract

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.