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Wheland Polynomial. I. Graph-theoretical Analysis of the Contribution of the Excited Resonance Structures to the Ground State of Acyclic Polyenes
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Abstract
The Wheland polynomials, the set of the numbers, w(G,j), of the j-th excited resonance structures, for a number of acyclic polyenes were calculated. The relations of w(G,j) with the non-adjacent numbers, p(G,k), topological index, ZG, and the total π-electronic energy, Eπ, were analyzed in detail for linear polyenes. For branched polyenes similar results were obtained, and it was found and proved that Eπ is linearly related with the number of Dewar (singly excited)structures. Method for the numbering of atoms to generate the canonical resonance structures was discussed.
Oxford University Press (OUP)
Title: Wheland Polynomial. I. Graph-theoretical Analysis of the Contribution of the Excited Resonance Structures to the Ground State of Acyclic Polyenes
Description:
Abstract
The Wheland polynomials, the set of the numbers, w(G,j), of the j-th excited resonance structures, for a number of acyclic polyenes were calculated.
The relations of w(G,j) with the non-adjacent numbers, p(G,k), topological index, ZG, and the total π-electronic energy, Eπ, were analyzed in detail for linear polyenes.
For branched polyenes similar results were obtained, and it was found and proved that Eπ is linearly related with the number of Dewar (singly excited)structures.
Method for the numbering of atoms to generate the canonical resonance structures was discussed.
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