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Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. I. Simple catacondensed systems

✍ Scribed by Sherif El-Basil

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

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✦ Synopsis

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, Theor. Chim. Acta 39, 241 (1975)] are ordered according to suitable connectivity indices. The resulting orders parallel those predicted from the so called Kekulé indices [A. Graocvac, I. Gutman, M. Randić, and N. Trinajstć, J. Am. Chem. Soc. 95, 6267 (1973)]. A relation is thus illustrated between VB and MO theories. The method is new and allows the prediction of the relative stabilities of structures from purely combinatorial vent without resort to computer.

📜 SIMILAR VOLUMES

Novel graph-theoretical approach to esti
Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. III. Nonalternate and nonbenzenoid hydrocarbons
✍ Sherif El-Basil 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 223 KB

## 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

Novel graph-theoretical approach to esti
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
✍ 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