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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概要
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The Wheland polynomials, the set of the numbers, <I>w</I>(G,<I>j</I>), of the <I>j</I>-th excited resonance structures, for a number of acyclic polyenes were calculated. The relations of <I>w</I>(G,<I>j</I>) with the non-adjacent numbers, <I>p</I>(G,<I>k</I>), topological index, Z<SUB>G</SUB>, and the total π-electronic energy, <I>E</I><SUB>π</SUB>, were analyzed in detail for linear polyenes. For branched polyenes similar results were obtained, and it was found and proved that <I>E</I><SUB>π</SUB> 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.
- 公益社団法人 日本化学会の論文
著者
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Hosoya Haruo
Department Of Chemistry Faculty Of Science Ochanomizu University
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Ohkami Noriko
Department of Chemistry, Ochanomizu University
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