Vibrational spectrum and molecular structure of methoxyallene

Infrared and Raman spectra of methoxyallene and its deuteroderivative CD 3OCHCCH 2 were analysed on the basis of a scaled ab initio force field (4-21G basis set). Scaling factors were transfered from calculations of allene and dimethyl ether molecules in the same basis set. The ab initio force fie...

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Bibliographic Details
Published in:Spectrochimica acta. Part A: Molecular spectroscopy 1990, Vol.46 (10), p.1505-1512
Main Authors: Eroshchenko, S.V., Sinegovskaya, L.M., Tarasova, O.A., Frolov, Yu.L., Trofimov, B.A., Ignatyev, I.S.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Infrared spectra
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:Infrared and Raman spectra of methoxyallene and its deuteroderivative CD 3OCHCCH 2 were analysed on the basis of a scaled ab initio force field (4-21G basis set). Scaling factors were transfered from calculations of allene and dimethyl ether molecules in the same basis set. The ab initio force field scaled in this way provides a good agreement of calculated frequencies with experimental ones. Infrared intensities were calculated and compared with experiment. Contrary to vinyl group CH 2 stretching vibration intensities, the intensity of ν sCH 2 of allenyl group is higher than that of ν asCH 2. This relation is reproduced by ab initio intensities. Both experimental spectra and ab initio calculations show that the local asymmetry of CH 3 group in methoxyallene is the same as in methoxyethene.
ISSN:0584-8539
DOI:10.1016/0584-8539(90)80064-6