Theoretical Study of NO Linkage Isomers in a Rhenacarborane Nitrosyl Complex
- Authors: Shadi Fereidoni 1, Ghiasi R.2, Pasdar H.1
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Affiliations:
- Faculty of Chemistry, North Tehran Branch, Islamic Azad University
- Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
- Issue: Vol 92, No 12 (2018)
- Pages: 2518-2523
- Section: 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
Cite item
Abstract
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.
About the authors
Shadi Fereidoni
Faculty of Chemistry, North Tehran Branch, Islamic Azad University
Email: hodapass@gmail.com
Iran, Islamic Republic of, Tehran
Reza Ghiasi
Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
Author for correspondence.
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
Hoda Pasdar
Faculty of Chemistry, North Tehran Branch, Islamic Azad University
Author for correspondence.
Email: hodapass@gmail.com
Iran, Islamic Republic of, Tehran