The molecular structure and electronic structure of bisphenol A and B were studied by the hybrid density functional method B3LYP with 6-311+ +G(d, p) basis set. The stabilities and reactivities of the two compounds were investigated through the analysis of their geometric structures, bond orders, spectra and atom charge distribu tions and according to the front orbital theory. The thermodynamic properties of the two molecules were also studied by several different methods, and the thermody...