Graph Theory and simple Hueckel Theory applied to benzene

We compare the results of application of graph theory and of simple Hueckel theory in its traditional form to benzene, as an instance of a conjugated molecular system. The identity of the results of solution of eigenvalues of the ver...

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Main Authors: Lamoureux Lamontagne, Guy, Ogilvie, John F.
Format: Artículo
Language: Español
Published: 2015
Subjects:
Online Access: http://revistas.ucr.ac.cr/index.php/cienciaytecnologia/article/view/3766
http://hdl.handle.net/10669/14645
Summary: We compare the results of application of graph theory and of simple Hueckel theory in its traditional form to benzene, as an instance of a conjugated molecular system. The identity of the results of solution of eigenvalues of the vertex adjacency matrix and characteristic values of the Hueckel determinant prove the isomorphism of these two formalisms. Because of the gross deficiencies of the Hueckel theory, we advocate its elimination from the teaching of chemistry in favour of graph theory that has many applications to molecular topology.