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Theoretical study of the electronic properties of the curcumin molecule : using density functional theory
Other Title(s)
دراسة نظرية للخواص الإلكترونية لجزيئة الكركمين باستخدام نظرية دالية الكثافة
Joint Authors
Abd al-Jalil, Haydar Muhammad
Madlul, Husayn Ali
Muhsin, Musa Kazim
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 26, Issue 5 (31 May. 2018), pp.48-58, 11 p.
Publisher
Publication Date
2018-05-31
Country of Publication
Iraq
No. of Pages
11
Main Subjects
Abstract EN
This search aims to study electronic properties of the curcumin moleculewhich exist in two isomers, ketone and enol forms, and the effect of usingdifferent basis setsby relying on density functions theory (DFT) at B3LYP level.
The hydrogen atom transfer from the central methylene (CH2) group to an oxygen atom to form strong intra-molecular hydrogen (O H) bond causes geometrical changes in two isomers; where the enol form is structure approximately planar but not completely planar for the ketone form.The results showed that the 6-311G+(d,p) basis set gave sat- isfactory results for calculations.
As well as the findings of each of the total energy, the energy of the high occupied molecular orbital and energy gap confirm that the isomer ketone is more stable than isomer enol.
Also the ketone has a high electron-accepting, as was proven by the values of the energy of lower unoccupied molecular orbital,ionization potential, electron affinity and electronegativity.
Key words:curcumin, electronic properties, stability,DFTcalculations.
American Psychological Association (APA)
Abd al-Jalil, Haydar Muhammad& Muhsin, Musa Kazim& Madlul, Husayn Ali. 2018. Theoretical study of the electronic properties of the curcumin molecule : using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 26, no. 5, pp.48-58.
https://search.emarefa.net/detail/BIM-1093460
Modern Language Association (MLA)
Abd al-Jalil, Haydar Muhammad…[et al.]. Theoretical study of the electronic properties of the curcumin molecule : using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 26, no. 5 (2018), pp.48-58.
https://search.emarefa.net/detail/BIM-1093460
American Medical Association (AMA)
Abd al-Jalil, Haydar Muhammad& Muhsin, Musa Kazim& Madlul, Husayn Ali. Theoretical study of the electronic properties of the curcumin molecule : using density functional theory. Journal of Babylon University : Journal of Applied and Pure Sciences. 2018. Vol. 26, no. 5, pp.48-58.
https://search.emarefa.net/detail/BIM-1093460
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 57-58
Record ID
BIM-1093460