فهرس المقالات 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
  Reza Fazaeli E Ebrahimi Mokarram H Aghaei K Zare Mohammad Yousefi
  10.22034/jna.2018.575396.1104
  In this investigation the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91 method in gas and solvent phases. The solvent effect were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM أکثر

  In this investigation the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91 method in gas and solvent phases. The solvent effect were 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. Negative value solvation energy of the between cis-Pt(NH3)2Cl2 …. graphene complex signifies the more stability of the complex in solution in compared to gas phase.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). cis-Pt(NH3)2Cl2 and graphene fragments contribute in HOMO and LUMO of complex, respectively.In the basis of QTAIM analysis, the characteristics of the Pt…C(Graphene) and H(NH3)… C(Graphene) interactions was intermediate between closed-shell and shared interactions.EDA and structural parameters predict stronger interaction between cis-Pt(NH3)2Cl2 and graphene in gas phase. تفاصيل المقالة
• حرية الوصول المقاله
  • صفحة الملخص
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  2 - 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 أکثر

  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). تفاصيل المقالة