Electronic Resource
Springer
Theoretical chemistry accounts
35 (1974), S. 301-308
ISSN:
1432-2234
Keywords:
Vinylsilane
;
Hyperconjugation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Ab initio calculations were performed for SiH3-CH=CH2 and CH3-CH=CH2. They lead to the result that the bathochromic shift observed in the spectra when replacing the methyl group of propylene by a silyl group can be explained by differences in the hyperconjugation between the silyl- or methyl-group and the vinyl rest of the molecules. This result is gained qualitatively correct already without including silicon d-functions. The inclusion of silicon d-functions is helpful for a quantitatively accurate description. The d-function participation gains within the functional basis employed here considerable weight in the excited states only.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548480
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