6533b859fe1ef96bd12b810f

RESEARCH PRODUCT

Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian theoretical study

Jean-luc BrédasEnrique Ortí

subject

Valence (chemistry)PhthalocyaninesPhotoelectron SpectroscopyGeneral Physics and AstronomyElectronic structurePhthalocyanines ; Electronic Structure ; Valence ; Hamiltonian Function ; Photoelectron SpectroscopyPhotochemistryUNESCO::FÍSICA::Química físicachemistry.chemical_compoundsymbols.namesakeValenceX-ray photoelectron spectroscopychemistryElectronic StructurePhthalocyaninesymbolsHamiltonian FunctionPhysical chemistryPhysical and Theoretical ChemistryIsoindoleHamiltonian (quantum mechanics):FÍSICA::Química física [UNESCO]Ultraviolet photoelectron spectroscopyPyrrole

description

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.es

yearjournalcountryeditionlanguage
1988-07-15
10.1063/1.455251http://hdl.handle.net/10550/12965