PAULING-WHELAND RESONANCE THEORY OF BENZENOID HYDROCARBONS Academic Article uri icon

abstract

  • The simple resonance-theoretic wavefunction ansatz consisting of an equally weighted combination of Kekul structures is considered in application to benzenoid hydrocarbons. The resultant resonance-theoretic expectation values are (favorably) compared to the logarithm of the number of Kekul structures. Next a simple pictorial scheme for Kekul structure enumeration on catacondensed benzenoids is developed, and extended also to Pauling -bond orders. Overall Pauling and Wheland's idea that Kekul-structure counts are of use is given some further support, for benzenoids, and the ease of computation is enhanced. 1988.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

author list (cited authors)

  • KLEIN, D. J., & SEITZ, W. A.

citation count

  • 13

complete list of authors

  • KLEIN, DJ||SEITZ, WA

publication date

  • August 1988