title: Study of the solvent effects on the molecular structure and CO stretching vibrations of flurbiprofen.
abstract: The effects of 15 solvents on the C=O stretching vibrational frequency of flurbiprofen (FBF) were determined to investigate solvent-solute interactions. Solvent effects on the geometry and C=O stretching vibrational frequency, ν(C=O), of FBF were studied theoretically at the DFT/B3LYP and HF level in combination with the polarizable continuum model and experimentally using attenuated total reflection infrared spectroscopy (ATR-IR). The calculated C=O stretching frequencies in the liquid phase are in agreement with experimental values. Moreover, the wavenumbers of ν(C=O) of FBF in different solvents have been obtained and correlated with the Kirkwood-Bauer-Magat equation (KBM), the solvent acceptor numbers (ANs), and the linear solvation energy relationships (LSERs). The solvent-induced stretching vibrational frequency shifts displayed a better correlation with the LSERs than with the ANs and KBM.
authors.affiliation: Kocaeli University, Faculty of Science and Literature, Department of Chemistry, Kocaeli 41380, Turkey. nalanisiktekin@gmail.com
authors.forename: Nalan
authors.initials: N
authors.lastname: Tekin
authors.forename: Hacer
authors.initials: H
authors.lastname: Pir
authors.forename: Seda
authors.initials: S
authors.lastname: Sagdinc
mesh_terms: D000700:Analgesics / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D005480:Flurbiprofen / Q000737:chemistry*; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000700:Analgesics; D012997:Solvents; D005480:Flurbiprofen; D002244:Carbon; D010100:Oxygen