Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
Reza Fazaeli
1
(Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, IRAN)
E Ebrahimi Mokarram
2
(Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IRAN)
H Aghaei
3
(Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IRAN)
K Zare
4
(Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IRAN)
Mohammad Yousefi
5
(Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran)
کلید واژه: solvent effect, Graphene, Cis-PtCl2(NH3)2 Complex, energy decomposition analysis (EDA), polarizable continuum model (PCM),
چکیده مقاله :
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.
چکیده انگلیسی :
