Author/Authors :
Ebrahimi Mokarram, Elham Department of Chemistry - Islamic Azad University, Tehran , Fazaeli, Reza Department of Chemistry - Islamic Azad University, Tehran , Aghaei, Hossein Department of Chemistry - Islamic Azad University, Tehran , Yousefi, Mohammad Department of Chemistry - Islamic Azad University, Tehran , Zare, Karim Department of Chemistry - Islamic Azad University, Tehran
Abstract :
In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91 method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,
chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent effect on the frontier orbital energy and HOMO-LUMO gap were studied. The characterization of the interaction
between two fragments was clarified with energy decomposition analysis (EDA). Pt-C(Graphene) and H(NH3)...C(Garaphen) interactions in the graphene … cis-PtCl2(NH3)2 complex were analyzed using quantum theory of atoms in molecules analysis (QTAIM).
Keywords :
Cis-PtCl2(NH3)2 Complex , Energy Decomposition Analysis (EDA) , Graphene , Polarizable Continuum Model (PCM) , Quantum Theory of Atoms In Molecules Analysis (QTAIM) , Solvent Effect
