Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study
- Authors: Ghobadi H.1, Ghiasi R.2, Jamehbozorgi S.3
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Affiliations:
- Department of Chemistry, Faculty of Science, Arak Branch
- Department of Chemistry, East Tehran Branch
- Department of Chemistry, Faculty of Science, Hamedan Branch
- Issue: Vol 60, No 4 (2019)
- Pages: 547-555
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162090
- DOI: https://doi.org/10.1134/S002247661904005X
- ID: 162090
Cite item
Abstract
The modified Perdew-Wang exchange and correlation method (MPW1PW91) is used to analyze the impact of the external electric field on the total energy, dipole moment, energies of frontier orbitals, HOMO-LUMO gaps, electron affinity, ionization potential, and aromaticity of the C5H5Ir(PH3)3 complex. We explore the percentage compositions of frontier orbitals in terms of the defined groups in the presence and absence of the external electric field. Additionally, a dependence of the global reactivity descriptors on the electric field strength is inspected. The aromaticity of the complex is analyzed by nucleus independent chemical shift values in the presence and absence of the external electric field.
About the authors
H. Ghobadi
Department of Chemistry, Faculty of Science, Arak Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Arak
R. Ghiasi
Department of Chemistry, East Tehran Branch
Author for correspondence.
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
S. Jamehbozorgi
Department of Chemistry, Faculty of Science, Hamedan Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Hamedan
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