Structural and Electronic Properties of Donor-Acceptor Molecular System: DFT Calculations
Abstract
This work deals with structural and electronic properties of trifluoroborane-carbonyl BF3-CO as a donor-acceptor molecular system. B3LYP density functional theory was employed with various basis sets to calculate some structural and electronic properties for this system. The calculations include the bond length and angles between atoms, and some electronic properties of the studied compound were investigated include the total energy, electronic states, electron affinity, chemical hardness, softness and electrophilic index. The results show that 6-31G (d, p) level of theory gave good agreement values of geometrical parameters with experimental data in compared with other levels.
Downloads
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2014 Nahida B.Hassan
This work is licensed under a Creative Commons Attribution 4.0 International License.
Journal of Kufa-Physics is licensed under the Creative Commons Attribution 4.0 International License, which allows users to copy, to create extracts, abstracts, and new works from the Article, to alter and revise the Article, and to make commercial use of the Article (including reuse and/or resale of the Article by commercial entities), provided the user gives appropriate credit (with a link to the formal publication through the relevant DOI), provides a link to the license, indicates if changes were made and the licensor is not represented as endorsing the use made of the work. The authors hold the copyright for their published work on the JKP website, while KJP is responsible for appreciating citation for their work, which is released under CC-BY-4.0 enabling the unrestricted use, distribution, and reproduction of an article in any medium, provided that the original work is properly cited.