Theoretical Study of NO Linkage Isomers in a Rhenacarborane Nitrosyl Complex
- 作者: Shadi Fereidoni 1, Ghiasi R.2, Pasdar H.1
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隶属关系:
- Faculty of Chemistry, North Tehran Branch, Islamic Azad University
- Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
- 期: 卷 92, 编号 12 (2018)
- 页面: 2518-2523
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170259
- DOI: https://doi.org/10.1134/S0036024418120129
- ID: 170259
如何引用文章
详细
This research demonstrates the stability of linkage isomers of [1,2-H2-3,3-(CO)2-3-X-closo-3,1,2-ReC2B9H9]; X = η1-NO, η2-NO, η1-ON by the use of MPW1PW91 quantum method. The singlet and triplet states were considered for studied complexes. Structural parameters, HOMO-LUMO gap, energies of frontier orbital and vibrations modes of CO and NO ligands were explored in linkage isomers in two states of spin. Moreover, the interaction of bonding between the NO+ with [1,2-H2-3,3-(CO)2-closo-3,1,2-ReC2B9H9]– fragment, NO– and [1,2-H2-3,3-(CO)2-closo-3,1,2-ReC2B9H9]+ fragment was analyzed using the energy decomposition analysis (EDA). Nucleus-independent chemical shift (NICS) values were determined at the center of carborane indicate aromaticity of cage.
作者简介
Shadi Fereidoni
Faculty of Chemistry, North Tehran Branch, Islamic Azad University
Email: hodapass@gmail.com
伊朗伊斯兰共和国, Tehran
Reza Ghiasi
Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
编辑信件的主要联系方式.
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Tehran
Hoda Pasdar
Faculty of Chemistry, North Tehran Branch, Islamic Azad University
编辑信件的主要联系方式.
Email: hodapass@gmail.com
伊朗伊斯兰共和国, Tehran