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Quantum chemical description of the molecular vibration spectra. treatment of the three-membered N-heterocycles
Source
Mu'tah Journal for Research and Studies : Natural and Applied Sciences Series
Issue
Vol. 12, Issue 3 (30 Apr. 1997), pp.21-32, 12 p.
Publisher
Mutah University Deanship of Academic Research
Publication Date
1997-04-30
Country of Publication
Jordan
No. of Pages
12
Main Subjects
Abstract EN
The Vibration frequencies and IR adsorption intensities were calculated for cyclopropene, 1a-azirine, 2Hazirine and aziridine, applying the MINDO/3-Forces and ab into methods, and assigned to their corresponding symmetry representations and valance modes, for cyclopropene a C=C stretch, V3, rather than a ring results, of wi berg et al, for 1a-airing, it is found that symmetric C-H frequency os higher than the antisymmetric, The Nh stretch vibration is completely localized at the H n atom (App.) =0.95).
This hand shows the highest absorption frequency in the spectrum.
For 2a-azirine, the =C-H stretch vibration is localized at the H atom,.
Further, the frequency of the symmetric CH2 (a) stretch is approximately equal to that the CH2 (a') stretch is approximately equal to that of the CH2 antisymmetric.
As for aziridine, the V1 (a') Nh stretch shows the shows the highest absorption intensity value.
It sl so shows a significant contribution of motion from the CH' atoms, V2 (a') and V3 (a') are Ch stretch and not CH2 stretch vin rations.
Due to the close values of frequencies it is predicted that V3 (a) for Ch and V11 (a') for CH2 should overlap when measured experimentally
American Psychological Association (APA)
al-Saidi, Shadha F.& Shanshal, Muthanna. 1997. Quantum chemical description of the molecular vibration spectra. treatment of the three-membered N-heterocycles. Mu'tah Journal for Research and Studies : Natural and Applied Sciences Series،Vol. 12, no. 3, pp.21-32.
https://search.emarefa.net/detail/BIM-395054
Modern Language Association (MLA)
al-Saidi, Shadha F.& Shanshal, Muthanna. Quantum chemical description of the molecular vibration spectra. treatment of the three-membered N-heterocycles. Mu'tah Journal for Research and Studies : Natural and Applied Sciences Series Vol. 12, no. 3 (Apr. 1997), pp.21-32.
https://search.emarefa.net/detail/BIM-395054
American Medical Association (AMA)
al-Saidi, Shadha F.& Shanshal, Muthanna. Quantum chemical description of the molecular vibration spectra. treatment of the three-membered N-heterocycles. Mu'tah Journal for Research and Studies : Natural and Applied Sciences Series. 1997. Vol. 12, no. 3, pp.21-32.
https://search.emarefa.net/detail/BIM-395054
Data Type
Journal Articles
Language
English
Notes
Text in English ; abstracts in English and Arabic.
Record ID
BIM-395054