Published April 2019
| Version v1
Journal article
Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study
Creators
- 1. Islamic Azad University, Department of Chemistry, Faculty of Science, Arak Branch (Iran, Islamic Republic of)
- 2. Islamic Azad University, Department of Chemistry, East Tehran Branch (Iran, Islamic Republic of)
- 3. Islamic Azad University, Department of Chemistry, Faculty of Science, Hamedan Branch (Iran, Islamic Republic of)
Description
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.
Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Structural Chemistry
- Journal Volume
- 60
- Journal Issue
- 4
- Journal Page Range
- p. 547-555
- ISSN
- 0022-4766
- CODEN
- JSTCAM
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 55025930
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- CHEMICAL SHIFT; CORRELATIONS; DIPOLE MOMENTS; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; IONIZATION POTENTIAL; PHOSPHORUS HYDRIDES
- Descriptors DEC
- HYDRIDES; HYDROGEN COMPOUNDS; PHOSPHORUS COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2019 Pleiades Publishing, Inc.