Investigation Quantum Electronic Transition of Organometallic Molecules
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Published:2021-08-01
Issue:1
Volume:1973
Page:012147
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ISSN:1742-6588
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Container-title:Journal of Physics: Conference Series
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language:
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Short-container-title:J. Phys.: Conf. Ser.
Author:
Abbas Ibrahim Obayes M.,Al-Robayi Enas M.,Al-Owaedi Oday A.
Abstract
Abstract
We provide a brief overview of recent calculations and predictions of electronic properties for single-molecules and discuss some principles underpinning strategies for enhancing their electronic performance. Quantum interference effects in the electronic properties of (Pyridine-2Cyclopentene Metallic) organometallic-type molecules possessing four aromatic rings were investigate theoretically. In this paper, electronic transmission properties were study for different types of organometallic molecules. A calculation also provides a powerful tool to estimate the electrical and electronic properties. Furthermore, to probe the electronic structure of all compounds in this study we compute the UV-visible, iso-surface and energies calculations. It is finding that the (HOMO and LUMO) energy changing with replace metallic atoms as well as the energy gap changes as the metal different. Therefore, this indicates the energies depend on the type of the metallic atoms in the studied molecules. All calculations were performed using density functional theory at three parameters with the Lee-Yang-Parr functional (B3 LYP) levels with SDD basis sets.
Subject
General Physics and Astronomy
Reference23 articles.
1. Chemical Dynamics in the Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems;Bittner;J. Am. Chem. Soc.,2006
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