Theoretical molecular structure determination infrared frequencies with solvent effect of some α-diketones
Joint Authors
Said, Bahjat Ali
Ismail, Sadiq Muhmmad Hasan
Abbud, Naji Ali
Source
Journal of Basrah Researches : Sciences
Issue
Vol. 37, Issue 4A (31 Aug. 2011)7 p.
Publisher
University of Basrah College of Education for Pure Sciences
Publication Date
2011-08-31
Country of Publication
Iraq
No. of Pages
7
Main Subjects
Topics
Abstract AR
يتضمن البحث دراسة نظرية باستعمال نظرية الكثافة الإلكترونية بطريقة B3PW91 و عند مستوى المجاميع الأساسية 3-21G لتراكيب بعض جزيئات ألفا-ثنائية إلكيتونات وبعض خصائصها الفيزيائية إضافة إلى حسابات الترددات التذبذبية للجزيئات و تشخيص الترددات مع الأطياف العملية و كذلك دراسة تأثير المذيبات المختلفة على ترددات تحت الحمراء للمركبات المدروسة.
Abstract EN
Molecular structure determination for six α-dicarbonyl compounds as well as their vibrational frequencies have been theoretically investigated by molecular orbital by ab initio calculation based on DFT theory level using 3-21G basis set performed by B3PW91 method.
Assignments for vibrational frequencies were made, and solvent effect on the IR frequencies in the carbonyl region was studied using four solvents ; carbon tetrachloride, chloroform, methanol and tetrahydrofuran.
α-dicarbonyl compounds exist in Tran's conformation with planar structure.
Replacement of H atoms in glyoxal by CH3 or phenyl groups has no effect on the planarity of the molecules.
Carbon-carbon bond length of dicarbonyl moiety is shorter in dibenzoylmethane compared with glyoxal, whereas C = O bond shows opposite behavior.
The molecules have two frequencies in the carbonyl region that arise from coupling between the two carbonyl groups in the symmetrical molecules, assigned to two internal normal vibrational modes.
American Psychological Association (APA)
Abbud, Naji Ali& Said, Bahjat Ali& Ismail, Sadiq Muhmmad Hasan. 2011. Theoretical molecular structure determination infrared frequencies with solvent effect of some α-diketones. Journal of Basrah Researches : Sciences،Vol. 37, no. 4A.
https://search.emarefa.net/detail/BIM-286704
Modern Language Association (MLA)
Said, Bahjat Ali…[et al.]. Theoretical molecular structure determination infrared frequencies with solvent effect of some α-diketones. Journal of Basrah Researches : Sciences Vol. 37, no. 4A (Aug. 2011).
https://search.emarefa.net/detail/BIM-286704
American Medical Association (AMA)
Abbud, Naji Ali& Said, Bahjat Ali& Ismail, Sadiq Muhmmad Hasan. Theoretical molecular structure determination infrared frequencies with solvent effect of some α-diketones. Journal of Basrah Researches : Sciences. 2011. Vol. 37, no. 4A.
https://search.emarefa.net/detail/BIM-286704
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-286704