Theoretical investigation into electronic properties of donor-acceptor BH3-CO molecule
Author
Source
Issue
Vol. 5, Issue 2 (31 Dec. 2013), pp.46-52, 7 p.
Publisher
University of Kufa Faculty of Science Department of Physics
Publication Date
2013-12-31
Country of Publication
Iraq
No. of Pages
7
Main Subjects
Topics
Abstract EN
This work deals with structural and electronic properties of trihydroborane -carbonyl BH3-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 comparison with other levels.
American Psychological Association (APA)
Rahim, Abbas H.. 2013. Theoretical investigation into electronic properties of donor-acceptor BH3-CO molecule. Journal of Kufa-Physics،Vol. 5, no. 2, pp.46-52.
https://search.emarefa.net/detail/BIM-371935
Modern Language Association (MLA)
Rahim, Abbas H.. Theoretical investigation into electronic properties of donor-acceptor BH3-CO molecule. Journal of Kufa-Physics Vol. 5, no. 2 (2013), pp.46-52.
https://search.emarefa.net/detail/BIM-371935
American Medical Association (AMA)
Rahim, Abbas H.. Theoretical investigation into electronic properties of donor-acceptor BH3-CO molecule. Journal of Kufa-Physics. 2013. Vol. 5, no. 2, pp.46-52.
https://search.emarefa.net/detail/BIM-371935
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 51-52
Record ID
BIM-371935