Topological Localized Molecular Orbitals of Hiickel and Mobius Annulenes*

نویسندگان

  • Albert Moyano
  • Juan Carlos Paniagua
  • C. PANIAGUA
چکیده

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. INTRODUCTION

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تاریخ انتشار 2018