Extended Hückel molecular orbital model for lanthanide bisphthalocyanine complexes

R. Rousseau, R. Aroca, M. L. Rodríguez-Méndez

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Abstract

The electronic structure of lanthanide bisphthalocyanines (LnPc2) is examined using the frontier molecular orbitals of the phthalocyanine (Pc) ligand fragment in the framework of the extended Hückel Hamiltonian. Correlation diagrams are constructed for a staggered conformation. It was found that the major component in the splitting of the energy levels was the ring-ring interaction. The largest splitting was calculated for the a1u HOMOs of the two rings. Molecular geometry-electronic structure relationships are constructed using perturbation theory and overlap integrals.

Original languageEnglish
Pages (from-to)49-62
Number of pages14
JournalJournal of Molecular Structure
Volume356
Issue number1
DOIs
Publication statusPublished - Oct 1 1995

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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