Comparison study of the stab ility and properties of vibrational spectra for some flavonols compounds by quantum mechanical calculations
Author
Source
Journal of Kufa for Chemical Science
Issue
Vol. 2014, Issue 9 (30 Sep. 2014), pp.47-59, 13 p.
Publisher
University of Kufa Faculty of Education for Women Department of Chemistry
Publication Date
2014-09-30
Country of Publication
Iraq
No. of Pages
13
Main Subjects
Topics
Abstract EN
Flavonoles compounds which have chemical structures[ C18H14O5(F1), C17H15NO3(F2), C17H14O4(F3), C17H13ClO3(F4),and C18H16O3(F5)] were selected in this work.
A complete and detailed study of the flavonoles compounds is performed by popular quantum mechanical methods.
It includes vibrational spectra, and electronic spectra of organic molecules.
Semi-empirical methods (ZINDO/1, PM3 and ZINDO/S) were carried out to evaluate heat of formation ΔH˚f, binding energy ΔEb, dipole moment for all compounds.
Also vibration frequencies and electronic transitions of flavonoles compounds were calculated.
American Psychological Association (APA)
Jasim, Hasanayn Jamhur. 2014. Comparison study of the stab ility and properties of vibrational spectra for some flavonols compounds by quantum mechanical calculations. Journal of Kufa for Chemical Science،Vol. 2014, no. 9, pp.47-59.
https://search.emarefa.net/detail/BIM-516081
Modern Language Association (MLA)
Jasim, Hasanayn Jamhur. Comparison study of the stab ility and properties of vibrational spectra for some flavonols compounds by quantum mechanical calculations. Journal of Kufa for Chemical Science No. 9 (Sep. 2014), pp.47-59.
https://search.emarefa.net/detail/BIM-516081
American Medical Association (AMA)
Jasim, Hasanayn Jamhur. Comparison study of the stab ility and properties of vibrational spectra for some flavonols compounds by quantum mechanical calculations. Journal of Kufa for Chemical Science. 2014. Vol. 2014, no. 9, pp.47-59.
https://search.emarefa.net/detail/BIM-516081
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 59
Record ID
BIM-516081