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

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.