Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
الموضوعات : Journal of Nanoanalysis
Elham Ebrahimi Mokarram
1
,
Reza Fazaeli
2
,
Hossein Aghaei
3
,
Mohammad Yousefi
4
,
Karim Zare
5
1 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
2 - Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran
3 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
4 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
5 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
الکلمات المفتاحية: Cis-PtCl2(NH3)2 Complex, energy decomposition analysis (EDA), Graphene, Polarizable Continuum Model (PCM), Quantum Theory of Atoms In Molecules Analysis (QTAIM), Solvent Effect,
ملخص المقالة :
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).
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