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Original scientific paper

Topological Localized Molecular Orbitals of Huckel and Mobius Annulenes

Albert Moyano ; Departament de Quimica Organica, Facultat de Quimica, Universitat de Barcelona, Barcelona-28, Spain
Juan Carlos Paniagua ; Departament de Quimica Fisica, Facultat de Quimica, Universitat de Barcelona, Barcelona-28, Spain


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Abstract

A localization method in the framework of Ruckel MO theory
which relies only on molecular topology, and which can be regarded
to as the topological version of well established localization
criteria, has been applied to the series of (n)annulenes. The calculations
have been effected for both Ruckel and Mobius topologies,
and several aspects of the resulting localized orbitals (homogeneity,
equivalence, continuous degeneracy and localizability of degenerate
levels) have been considered. It is thus seen that the parallelism
between Ruckel and Mobius systems also holds for their localized
molecular orbitals.

Keywords

Hrčak ID:

194216

URI

https://hrcak.srce.hr/194216

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