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

E. Ortí; J. L. Brédas

doi:10.1063/1.455251

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

E. Ortí^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

114 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1009-1016
Number of pages	8
Journal	The Journal of chemical physics
Volume	89
Issue number	2
DOIs	https://doi.org/10.1063/1.455251
State	Published - 1988
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Electronic structure of metal-free phthalocyanine: A valence effective Hamiltonian theoretical study",

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.",

author = "E. Ort{\'i} and Br{\'e}das, {J. L.}",

year = "1988",

doi = "10.1063/1.455251",

language = "English (US)",

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T1 - Electronic structure of metal-free phthalocyanine

T2 - A valence effective Hamiltonian theoretical study

AU - Ortí, E.

AU - Brédas, J. L.

PY - 1988

Y1 - 1988

N2 - 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.

AB - 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.

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DO - 10.1063/1.455251

M3 - Article

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 2

ER -

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

Abstract

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