فهرست مقالات Polarizable Continuum Model (PCM)

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  1 - Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
  Elham Ebrahimi Mokarram Reza Fazaeli Hossein Aghaei Mohammad Yousefi Karim Zare
  10.22034/jna.2019.664400
  In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The sele چکیده کامل

  In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent effect on thefrontier orbital energy and HOMO-LUMO gap were studied. The characterization of the interactionbetween two fragments was clarified with energy decomposition analysis (EDA). Pt-C(Graphene) andH(NH3)...C(Garaphen) interactions in the graphene … cis-PtCl2(NH3)2 complex were analyzed usingquantum theory of atoms in molecules analysis (QTAIM). پرونده مقاله