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, cilt.19, ss.381-390, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 19 Konu: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1007/s11224-008-9292-0
  • Dergi Adı: STRUCTURAL CHEMISTRY
  • Sayfa Sayıları: ss.381-390

Özet

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.