Clofibrate isomers, their corresponding acids and anions and interaction of the anions with zinc cation - A DFT treatise

Abstract

Clofibrate is a lipid-lowering ester used for controlling the high cholesterol and triacylglyceride levels in the blood. In the present study, clofibrate isomers, their corresponding acids and carboxylate anions have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Also, interactions of some of those species with the zinc(II) cation have been considered. Various quantum chemical data, including the UV-VIS spectra, have been collected and discussed. All the species considered possess favorable thermo chemical values and they are electronically stable. All the clofibrate isomers and the carboxylate anions of them strongly interact with the zinc cation affecting some properties of them.