Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Molecular-symmetry Reduction in CmHm−2 Cata-condensed Nonalternant Hydrocarbons
Azumao ToyotaTakeshi Nakajima
Author information
JOURNALS FREE ACCESS

1973 Volume 46 Issue 12 Pages 3681-3685

Details
Abstract

On the basis of the second-order Jahn-Teller effect and the semiempirical SCF MO method, we examined the energetically most favorable molecular-symmetry groups and geometrical structures with respect to C–C bond lengths of the CmHm−2 cata-condensed nonalternant hydrocarbons. In the 4n π-electron systems the first excitation energies in the fully-symmetrical nuclear arrangements were predicted to be significantly smaller than a certain critical value, and a molecular-symmetry reduction accompanied by a marked double-bond fixation in the peripheral carbon skeleton to occur. On the other hand, in the 4n+2 π-electron systems, such energies were found to be considerably large for small members and to decrease rapidly with the number of carbon atoms, resulting in the molecular-symmetry reduction for members larger than a certain critical size. The electronic spectra were calculated using the most stable geometrical structures obtained by the SCF MO method.

Information related to the author

This article cannot obtain the latest cited-by information.

© The Chemical Society of Japan
Previous article Next article
feedback
Top