Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

SERT Y., ÇIRAK Ç., UCUN F.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.107, ss.248-255, 2013 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 107
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.saa.2013.01.046
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.248-255
  • Anahtar Kelimeler: 4-Chloro-3-nitrobenzonitrile, FT-IR spectra, mu-Raman spectra, HF, DFT, NORMAL-COORDINATE ANALYSIS, AB-INITIO CALCULATIONS, RAMAN-SPECTRA, BROMOBENZENE DERIVATIVES, BENZENE-DERIVATIVES, MOLECULAR-STRUCTURE, MICROWAVE-SPECTRUM, INFRARED-SPECTRA, FT-RAMAN, BENZONITRILE
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and mu-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. (C) 2013 Elsevier B.V. All rights reserved.