Vibrational spectra,normal coordinate analysis and conformation of acetic anhydride |
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| Affiliation: | 1. CBSET Inc., 500 Shire Way, Lexington, MA, USA;2. Micell Technologies, Inc., Durham, NC, USA;3. IMES, MIT, 77 Massachusetts Avenue, Cambridge, MA, USA;4. Cardiovascular Division, Brigham and Women''s Hospital, Harvard Medical School, Boston, MA, USA |
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| Abstract: | It is shown that the vibrational spectra of acetic, perdeuteroacetic and 18O-substituted acetic anhydride cannot be interpreted in terms of a rigid structure. Normal coordinate calculations demonstrate that the band forms of the carbonyl stretching vibrations are due to a distribution of torsional angles around the C-O bonds. The frequency difference between the symmetric and antisymmetric carbonyl stretching absorptions arises from a positive (C-O, C-O) interaction. |
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