Solvent effect on the stability and properties of platinum-substituted borirene and boryl isomers: The polarizable continuum model
- 作者: Ghiasi R.1, Peikari A.2
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隶属关系:
- Department of Chemistry, East Tehran Branch
- Young Researchers and Elite Club, Pharmaceutical Science Branch
- 期: 卷 90, 编号 11 (2016)
- 页面: 2211-2216
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168953
- DOI: https://doi.org/10.1134/S0036024416110212
- ID: 168953
如何引用文章
详细
The structure and properties of platinum borirene complex trans-[Cl(PMe3)2Pt{μ-BN(SiMe3)2C=C}Ph] and its isomer the platinum boryl complex trans–[Cl(PMe3)2PtBN(SiMe3)2C≡CPh] were investigated theoretically. The solvent effect on the stability, structural parameters, frontier orbital energies, HOMO–LUMO gaps, and hardness of isomers was investigated using the polarizable continuum model (PCM). It was found that borirene isomer is the most stable isomer in the gas phase and solvent. The calculated results show that the presence of solvent reduces the frontier orbital energy of the studied molecules. Geometries obtained from calculations were used to perform NBO analysis.
作者简介
Reza Ghiasi
Department of Chemistry, East Tehran Branch
编辑信件的主要联系方式.
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Tehran
Ali Peikari
Young Researchers and Elite Club, Pharmaceutical Science Branch
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Tehran