ISSN:
1432-2234
Keywords:
Valence bond
;
Diradical character
;
Xylylenes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The ground states or ortho-, meta- and para-xylylenes and low lying excited states of meta-xylylenes are investigated by the valence-bond approach. Weights of structural formulas are calculated. A criterion for biradical character is defined as the sum of the weights of biradical structures. It is found that meta-xylylene is best described as a benzene ring relatively unperturbed by the two adjacent méthylène radicals, and that ortho- and para-xylylene are unequal mixtures of localized Kékulé structures and aromatic biradical structures. Surprisingly, low lying excited states of meta-xylylene deviate from the zwitterionic picture expected for singlet excited states of biradicals.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549142
