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Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. III. Nonalternate and nonbenzenoid hydrocarbons

✍ Scribed by Sherif El-Basil

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

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✦ Synopsis

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 of compounds it was observed that the corresponding submolecules contain cut vertices and bridges in contrast to submolecules of benzenoid hydrocarbons which are devoid of such bridges. It was observed, furthermore, that the branching index goes up with the number of bridges in the submolecule. The results present an application to the abstract relation [D. Cvetković, I. Gutman, and N. Trinajstić, J. Chem. Phys. 61, 2700 (1974)] between resonance and MO theories.

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Novel graph-theoretical approach to esti
Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. I. Simple catacondensed systems
✍ Sherif El-Basil 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 374 KB

## 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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✍ Sherif El-Basil 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 623 KB

## 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 identifi