Vibrational and theoretical analysis of pentyl-4-benzoyl-1[2,4-dinitrophenyl]-5phenyl-1H-pyrazole-3-carboxylate

Arı H., Büyükmumcu Z., Ozpozan T., İlhan İ. Ö., Bahadir O.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.110, pp.193-204, 2013 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 110
  • Publication Date: 2013
  • Doi Number: 10.1016/j.saa.2013.03.017
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.193-204
  • Keywords: Vibrational analysis, Rotational barrier, DFT, Conformational isomer, NBO, HOMO-LUMO GAP, PYRAZOLE DERIVATIVES, MOLECULAR-STRUCTURE, INFRARED-SPECTRA, RAMAN-SPECTRA, INHIBITORS, SPECTROSCOPY, ASSIGNMENTS, INDEX, B3LYP
  • Yozgat Bozok University Affiliated: Yes

Abstract

Infrared spectrum of the compound, penty1-4-benzoyl-1-[2,4-dinitrophenyl]-5-phenyl-1H-pyrazole-3carboxylate (PBDPPC) has been measured. Conformational search through relaxed scan has been carried out to find the most stable conformational isomer. After the full geometry optimization for the most stable conformer using B3LYP and BLYP hybrid functionals of Density Functional Theory (OFT), vibrational normal modes have been calculated at the same theoretical levels. Potential Energy Distribution (PED) of each normal mode has been calculated by means of VEDA4 to obtain contributions of internal coordinates to the normal modes. Natural Bond Orbital (NBO) analysis has been performed to get insights into the possible hydrogen bonding sites for all the conformational isomers.