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 language | English |
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Pages (from-to) | 49-62 |
Number of pages | 14 |
Journal | Journal of Molecular Structure |
Volume | 356 |
Issue number | 1 |
DOIs | |
State | Published - Oct 1 1995 |
Externally published | Yes |
Funding
Financial support from NSERC Canada, includinga postgraduatsec holarshipto R.R., is gratefullya cknowledged.