Extended Hückel molecular orbital model for lanthanide bisphthalocyanine complexes

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

Research output: Contribution to journalArticlepeer-review

73 Citations (Scopus)


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
Issue number1
Publication statusPublished - Oct 1 1995

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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