Density functional theory calculations of thiophene-phenylene systems and their adducts
Joint Authors
Husayn, T. A.
Abd al-Jalil, H. M.
Rahim, A. H.
Source
Issue
Vol. 5, Issue 2 (31 Dec. 2013), pp.21-26, 6 p.
Publisher
University of Kufa Faculty of Science Department of Physics
Publication Date
2013-12-31
Country of Publication
Iraq
No. of Pages
6
Main Subjects
Topics
Abstract EN
Density functional theory was employed to investigate the electronic properties of phynelene and thiophene compounds and their adducts, the interaction between the two structures changes to include six systems.
Many important electronic properties were studied in two ways, the vertical energy method and vertical orbital method include the chemical potential, chemical molecular hardness, chemical softness, electrophilic index and polarizability.
Full geometry optimization was calculated at the same level of theory.
The results showed that the new structures have low chemical hardness with large electrophilicity, and they are more reactive.
American Psychological Association (APA)
Rahim, A. H.& Abd al-Jalil, H. M.& Husayn, T. A.. 2013. Density functional theory calculations of thiophene-phenylene systems and their adducts. Journal of Kufa-Physics،Vol. 5, no. 2, pp.21-26.
https://search.emarefa.net/detail/BIM-371903
Modern Language Association (MLA)
Rahim, A. H.…[et al.]. Density functional theory calculations of thiophene-phenylene systems and their adducts. Journal of Kufa-Physics Vol. 5, no. 2 (2013), pp.21-26.
https://search.emarefa.net/detail/BIM-371903
American Medical Association (AMA)
Rahim, A. H.& Abd al-Jalil, H. M.& Husayn, T. A.. Density functional theory calculations of thiophene-phenylene systems and their adducts. Journal of Kufa-Physics. 2013. Vol. 5, no. 2, pp.21-26.
https://search.emarefa.net/detail/BIM-371903
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 25-26
Record ID
BIM-371903