Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study

Abstract

In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91<br />method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction field<br />theory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,<br />chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent effect on the<br />frontier orbital energy and HOMO-LUMO gap were studied. The characterization of the interaction<br />between two fragments was clarified with energy decomposition analysis (EDA). Pt-C(Graphene) and<br />H(NH3)...C(Garaphen) interactions in the graphene … cis-PtCl2(NH3)2 complex were analyzed using<br />quantum theory of atoms in molecules analysis (QTAIM).