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


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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.

作者简介

H. Ghobadi

Department of Chemistry, Faculty of Science, Arak Branch

Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Arak

R. Ghiasi

Department of Chemistry, East Tehran Branch

编辑信件的主要联系方式.
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Tehran

S. Jamehbozorgi

Department of Chemistry, Faculty of Science, Hamedan Branch

Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Hamedan

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