Groupe d’études et de recherche en analyse des décisions


Variable Neighborhood Search for Extremal Graph. 7. Polyenes with Maximum HOMO-LUMO Gap

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On the basis of a variable-neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic system of maximum HOMO-LUMO gap is a 'comb' in which each vertex of a backbone carries a single pendant edge. Chemically, this represents CnH3n/2+2, an ,-diene with methylene groups attached at all intermediate positions. As n increases without limit, the conjectured asymptotic dimensionless gap is $2sqrt2-2$. Odd-numbered graphs that would have maximum gap as singly charged systems are reported for up to 41 vertices, and are related to the comb graphs.

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