Molecular structure and vibrational spectra of gamma-oxo [1,1 '-biphenyl]-4-butanoic acid (fenbufen) and its interaction with ofloxacin


BAYARI S., Sagdinc S.

STRUCTURAL CHEMISTRY, vol.19, no.3, pp.381-390, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 19 Issue: 3
  • Publication Date: 2008
  • Doi Number: 10.1007/s11224-008-9292-0
  • Title of Journal : STRUCTURAL CHEMISTRY
  • Page Numbers: pp.381-390

Abstract

The Fourier transform Raman and Fourier transform infrared spectra of fenbufen (gamma-oxo [1,1 '-biphenyl]-4-butanoic acid) were recorded in the solid phase. The gas-phase structure and conformational properties of fenbufen were determined by quantum-chemical calculations (HF and DFT/B3LYP with 6-311++G(d,p) basis set). The harmonic wave numbers were calculated by the density functional theory (DFT) calculations with B3LYP functional and 6-311++G(d,p) basis set, and the scaled values were in good agreement with the majority of the experimental observations. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation. The possible interaction between fenbufen and ofloxacin which is a synthetic antimicrobial agent was investigated. The changes observed in some bands of mixed drug indicated that there is an interaction between the two drug molecules.