Raman intensity calculations with the CNDO method
Identifieur interne : 003E39 ( Main/Exploration ); précédent : 003E38; suivant : 003E40Raman intensity calculations with the CNDO method
Auteurs : E. D. Schmid [Allemagne] ; E. Brodbek [Allemagne]Source :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1983.
Abstract
A study is reported of polarizabilities and Raman intensities (RI) of some vibrations of formamide, N,N-dimethylformamide (DMF) and N,N-dimethylacetamide (DMA). The substitution of the hydrogens of formamide by methyl groups leads to considerable changes of frequencies, polarizabilities and RI of these molecules. The normal coordinate analysis and the semiempirical CNDO calculation of the RI are an effective tool in describing the vibration spectra of formamide, DMF and DMA. A relationship between the extension of the conjugated system and the RI is found for these molecules.
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DOI: 10.1016/0166-1280(84)80095-0
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