Email this article Theoretical Study of the Interaction between Graphyne and cis-PtCl2(NH3)2 Complex
- Authors: Mokarram E.E.1, Fazaeli R.2, Aghaei H.1, Yousefi M.1, Zare K.1
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Affiliations:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, South Tehran Branch
- Issue: Vol 64, No 3 (2019)
- Pages: 369-376
- Section: Theoretical Inorganic Chemistry
- URL: https://journal-vniispk.ru/0036-0236/article/view/169286
- DOI: https://doi.org/10.1134/S0036023619030124
- ID: 169286
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Abstract
In this study, the interaction between graphyne and cis-PtCl2(NH3)2 complex have been investigated with the MPW1PW91 method. Various isomers of the complexes formed because of this interaction have been considered. The characterization of the interaction between two fragments has been illustrated with the energy decomposition analysis (EDA). The Pt-C bonds of the graphyne⋯cis-PtCl2(NH3)2 complexes have been analyzed using the quantum theory of atoms in molecules analysis (QTAIM). Atomic charge and hybridation of Pt in the complexes have been calculated using the natural bond orbital (NBO) method.
About the authors
Elham Ebrahimi Mokarram
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Reza Fazaeli
Department of Chemistry, South Tehran Branch
Author for correspondence.
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Hossein Aghaei
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
Karim Zare
Department of Chemistry, Science and Research Branch
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran
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