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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry