Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study

Journal of Nanoanalysis

مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 09 آبان 1397

نوع مقاله: Original Research Paper

شناسه دیجیتال (DOI): 10.22034/jna.2018.575396.1104

نویسندگان

Reza Fazaeli^{* 1}؛ E Ebrahimi Mokarram²؛ H Aghaei²؛ K Zare²؛ Mohammad Yousefi³

¹Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, IRAN

²Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IRAN

³Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

چکیده

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.

کلیدواژه‌ها

Graphene؛ Cis-PtCl2(NH3)2 Complex؛ solvent effect؛ energy decomposition analysis (EDA)؛ polarizable continuum model (PCM)