Hybridization in 2,5-dimethyl-7,7-dicyanonorcaradiene by the maximum overlap approximation
1971; Elsevier BV; Volume: 7; Issue: 3-4 Linguagem: Inglês
10.1016/0022-2860(71)87013-8
ISSN1872-8014
AutoresLj. Vujisić, Zvonimir B. Maksić,
Tópico(s)Chemical Reaction Mechanisms
ResumoThe hybridization in 2,5-dimethyl-7,7-dicyanonorcaradiene has been investigated by the maximum overlap approximation. The calculated bond angles and bond lengths are in good agreement with the experimental ones. The dependence of the instantaneous bond dissociation energies (ibde) of the carbon-carbon single bonds on the bond overlaps is discussed. It has been found that the following relationship E(C-C)IBD = (372.3 Sc-c−143.7) kcalmole obtained by the least squares method fits the experimental energies with a standard deviation of 0.5 kcalmole.
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