Structural Chemistry

, Volume 19, Issue 3, pp 381–390 | Cite as

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

Original Paper

Abstract

The Fourier transform Raman and Fourier transform infrared spectra of fenbufen (γ-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.

Keywords

Fenbufen Infrared and Raman spectra Conformational analysis HF DFT Ofloxacin 

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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  1. 1.Faculty of Education, Department of Physics EducationHacettepe UniversityAnkaraTurkey
  2. 2.Faculty of Art and Science, Department of PhysicsKocaeli UniversityKocaeliTurkey

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