The vibration frequencies of [6] cyclacenes (linear, angular and angular-chirai) monoring molecules
Joint Authors
Shanshal, Muthanna
al-Ani, Huda N.
Kubbah, Rihab Majid
Source
Issue
Vol. 6, Issue 3 (30 Sep. 2011), pp.271-293, 23 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2011-09-30
Country of Publication
Jordan
No. of Pages
23
Main Subjects
Topics
Abstract EN
The (3N-6) vibration frequencies and IR-absorption intensities of [6] Cyclacene (linear, angular and angular-chiral) monoring molecules were calculated applying Density Functional Theory (DFT) of the type (B3LYP) and a Gaussian basis (6-311G) method.
Comparison of the results showed that, similar to the polyaromatic hydrocarbons, the following relations hold : vsymmetricCH str.
> vasymmetric CH str.
and, vsymmethc CC str.
> v asymmetric CC str.
i.
e., the following relation hold too, vsymmetric.
CC sir.
(axial.) > vasymmtric.
CC str.
(axial) > vasymmetric.
CC str.
(circumferential) in the linear molecule, where axial are the vertical C-Ca bonds (annular bonds) in the rings and circumferential C-Cc are the outer ring bonds.
The relation for the C- Cstr.
is reversed in the angular and the angular-chiral molecules, since the C-Ca bonds are converted to C-Cc bonds in the angular and angular-chiral cyclacenes.
The results include the assignment of all puckering, breathing and clock-anticlockwise bending vibrations.
They allow a comparative view of the charge density at the carbon atoms too
American Psychological Association (APA)
Kubbah, Rihab Majid& al-Ani, Huda N.& Shanshal, Muthanna. 2011. The vibration frequencies of [6] cyclacenes (linear, angular and angular-chirai) monoring molecules. Jordan Journal of Chemistry،Vol. 6, no. 3, pp.271-293.
https://search.emarefa.net/detail/BIM-270262
Modern Language Association (MLA)
Kubbah, Rihab Majid…[et al.]. The vibration frequencies of [6] cyclacenes (linear, angular and angular-chirai) monoring molecules. Jordan Journal of Chemistry Vol. 6, no. 3 (Sep. 2011), pp.271-293.
https://search.emarefa.net/detail/BIM-270262
American Medical Association (AMA)
Kubbah, Rihab Majid& al-Ani, Huda N.& Shanshal, Muthanna. The vibration frequencies of [6] cyclacenes (linear, angular and angular-chirai) monoring molecules. Jordan Journal of Chemistry. 2011. Vol. 6, no. 3, pp.271-293.
https://search.emarefa.net/detail/BIM-270262
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 292-293
Record ID
BIM-270262