Kocaeli University, Faculty of Science and Literature, Department of Chemistry, Kocaeli 41380, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:122-31. doi: 10.1016/j.saa.2012.08.069. Epub 2012 Aug 28.
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.
测定了 15 种溶剂对氟比洛芬（FBF）的 C=O 伸缩振动频率的影响，以研究溶剂-溶质相互作用。理论上采用密度泛函理论（DFT）/B3LYP 和 HF 与极化连续模型相结合的方法，以及衰减全反射红外光谱（ATR-IR）实验研究了溶剂对 FBF 几何形状和 C=O 伸缩振动频率ν（C=O）的影响。液相中 C=O 伸缩振动频率的计算值与实验值相符。此外，得到了 FBF 在不同溶剂中的ν（C=O）的波数，并与 Kirkwood-Bauer-Magat 方程（KBM）、溶剂接受数（ANs）和线性溶剂化能关系（LSERs）进行了关联。溶剂诱导的伸缩振动频率位移与 LSER 的相关性优于与 ANs 和 KBM 的相关性。
