Semi-empirical simulations of interactions between edge-functionalized graphene oxide and bisphenol A

Abstract Semi-empirical (PM6) simulations of the interactions between edge-functionalized graphene oxide (GO) sheets and bisphenol A (BPA) are reported. A lattice containing 59 hexagonal cells (C150H34), with one of the edges modified by carbonyl/carboxyl groups, is used to examine interactions with BPA. It is seen that the hydrogen/oxygen atoms of the phenolic group(s) of BPA interact primarily with the oxygen atoms of the carbonyl/carboxyl groups or the hydrogen atoms of the carboxyl group/graphene edges. These interactions are predominantly polar and non-covalent in nature, e.g., hydrogen bonds, in addition to dispersion. Optimized structures, charges and the corresponding interaction energies (DH2) are presented.