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Bounds for the total π‐electron energy

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Abstract:

Abstract Upper and lower bounds for the total π‐electron energy of conjugated hydrocarbons are found in terms of the number of carbon atoms, number of carboncarbon bonds, and the determinant of the adjacency matrix of the molecular graph. From these results and the application of some theorems concerning inequalities, we have been able to express those bounds in terms of spectral moments, up to the fourth. In the particular case of benzenoids, the bounds can be expressed solely in terms of the number of vertices and edges of the graph. It is shown that the upper bounds found are better than those of McClelland and those recently reported by Koolen et al. (Chem Phys Lett 2000, 320, 213). © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

Tópico:

Graph theory and applications

Citaciones:

Citations: 18
18

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Información de la Fuente:

SCImago Journal & Country Rank
FuenteInternational Journal of Quantum Chemistry
Cuartil año de publicaciónNo disponible
Volumen88
Issue3
Páginas317 - 330
pISSNNo disponible
ISSN0020-7608

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