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A simple model for the calculation of HOMO and LUMO energy levels of benzocatafusenes by Adelio R. Matamala; Alejandro A. Alarcón is a Physics and Astronomy article available to read on EtoBox.

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## Abstract A simple model for the calculation of HOMO and LUMO energy levels of benzocatafusenes (i.e., molecules that are only constituted by mutually condensed benzene rings and without interior carbon atoms, which belong to three benzene rings) is presented. Using semiempirical AM1 method, 615 benzocatafusenes were studied (29 normal and 586 branched). The relation between energy and molecular structure was coded by the three Hückel parameters: Coulomb integral, bond integral, and secular __x__ eigenvalue. Analytical functions for HOMO and LUMO energy levels in terms of __x__ parameter were obtained for normal benzocatafusenes, and energies for branched benzocatafusenes were satisfactorily modelled by the introduction of a simple correction function into the analytical functions describing normal benzocatafusenes. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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Author

Adelio R. Matamala; Alejandro A. Alarcón

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2011

Language

EN

Field

Physics and Astronomy (Physical Sciences)