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Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. II. Benzenoid systems having four to seven fused benzene rings: “Pseudodegenerate” states

✍ Scribed by Sherif El-Basil

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
623 KB
Volume
21
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Kekulé structures of 10 nonlinear acenes comprising 83 graphs are studied through the use of connectivities [M. Randić, J. Am. Chem. Soc. 97, 6609 (1975)] of their corresponding submolecules [H. Joela, Theor. Chim. Acta 39, 241 (1975)]. In certain rare cases states were identified to have identical branching indices but different Kekulé indices [A. Graovac, I. Gutman, M. Randić, and N. Trinajstić, J. Am. Chem. Soc. 95, 6267 (1973)]. Such states are termed pseudodegenerate states. A method is described to forecast and another to remedy such situations. The method emphasizes the relation between VB (resonance) and MO theories using graph‐theoretical concepts.

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Novel graph-theoretical approach to esti
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## Abstract A novel graph‐theoretical approach for ordering Kekulé valence structures of benzenoid hydrocarbons is presented. The approach involves the transformation of the Kekulé structures into the subspaces of their individual double bonds. The submolecules generated in this way [H. Joela, Theo

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## Abstract Molecular connectivities of submolecules [H. Joela, Theor. Chim. Acta **39**, 241 (1975)] corresponding to Kekulé structures of nine nonalternate hydrocarbons and four nonbenzenoid hydrocarbons containing four‐membered rings are correlated with their Kekulé indices. In the latter class