Electronic structure of metal-free phthalocyanine: A valence effective Hamiltonian theoretical study
- 15 July 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (2) , 1009-1016
- https://doi.org/10.1063/1.455251
Abstract
We present a valence effective Hamiltonian (VEH) nonempirical investigation of the electronic properties of metal‐free phthalocyanine. The valence one‐electron energy levels are related to those of the phthalocyanine components: benzene, pyrrole, and isoindole. From the electronic structure standpoint, phthalocyanine has to be viewed as formed by joining four benzene moieties to the central carbon–nitrogen ring rather than by combining four isoindole units through nitrogen bridges. Comparison of the VEH density‐of‐valence‐states curves with the experimental ultraviolet photoelectron spectroscopy (UPS) data is quantitatively excellent and allows for a complete interpretation of the experimental spectra.Enrique.Orti@uv.eKeywords
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