Theoretical Study of the Interaction between Graphyne and cis-PtCl2(NH3)2 Complex

详细

In this study, the interaction between graphyne and cis-PtCl₂(NH₃)₂ complex have been investigated with the MPW1PW91 method. Various isomers of the complexes formed because of this interaction have been considered. The characterization of the interaction between two fragments has been illustrated with the energy decomposition analysis (EDA). The Pt-C bonds of the graphyne⋯cis-PtCl₂(NH₃)₂ complexes have been analyzed using the quantum theory of atoms in molecules analysis (QTAIM). Atomic charge and hybridation of Pt in the complexes have been calculated using the natural bond orbital (NBO) method.