Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2019 Pleiades Publishing, Ltd.