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A linear relationship between the total π-electron energy and the characteristic polynomial

✍ Scribed by A. Graovac; I. Gutman; N. Trinajstić

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
391 KB
Volume
37
Category
Article
ISSN
0009-2614

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✦ Synopsis

A lincar iclationship bctwccn the total z-electron energy (E,) nnd the cocfficicnts of the characteristic polynomial of the molecular gaph is znalyscd. It is deduced that (a) the main part of En depends on the number of bonds, (b) the Hiickel41~1+2 rule holds gcncmlly, but corrections regarding the role of the size of the rings are to be added, (c) the perimeter rule can be justificci, and (d) E, is increased proportionally to the number of KckulE and Dewar resonance forms. A quantitative measure of 311 these topological factors is estimated.

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