Study of the electronic structure of di-cyclobutadiene molecule by using density functional theory
Joint Authors
Surah, Bashshar Jumah
Abd al-Jalil, Haydar M.
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 25, Issue 3 (30 Sep. 2017), pp.1058-1063, 6 p.
Publisher
Publication Date
2017-09-30
Country of Publication
Iraq
No. of Pages
6
Main Subjects
Abstract EN
This work reports a theoretical study to investigate the electronic structure and electronic properties for unsaturated organic molecules group by using density functional theory (DFT) at B3LYP level with basis sets 6-31G(d,p).
Cyclobutadiene is original molecule and then two Cyclobutadiene was linked, Studied the effect of linking on original cyclobutadiene molecule discussed based on the calculated electronic properties.
The electronic properties included total energy, energy gap, ionization potential, electron affinity, have been found a striking variation in these values for these molecules, with comprehensive analysis of the calculated highest-occupied molecular orbital (HOMO) and lowest-unoccupied molecular orbital (LUMO) energies.
These calculations have performed using Gaussian 09 package.
American Psychological Association (APA)
Surah, Bashshar Jumah& Abd al-Jalil, Haydar M.. 2017. Study of the electronic structure of di-cyclobutadiene molecule by using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 25, no. 3, pp.1058-1063.
https://search.emarefa.net/detail/BIM-1142534
Modern Language Association (MLA)
Surah, Bashshar Jumah& Abd al-Jalil, Haydar M.. Study of the electronic structure of di-cyclobutadiene molecule by using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 25, no. 3 (2017), pp.1058-1063.
https://search.emarefa.net/detail/BIM-1142534
American Medical Association (AMA)
Surah, Bashshar Jumah& Abd al-Jalil, Haydar M.. Study of the electronic structure of di-cyclobutadiene molecule by using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences. 2017. Vol. 25, no. 3, pp.1058-1063.
https://search.emarefa.net/detail/BIM-1142534
Data Type
Journal Articles
Language
English
Notes
Text in English ; abstracts in English and Arabic.
Record ID
BIM-1142534