On the Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide

P. D. Hale; W. J. Pietro; M. A. Ratner; D. E. Ellis; T. J. Marks

doi:10.1021/ja00254a007

On the Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide

P. D. Hale, W. J. Pietro^*, M. A. Ratner, D. E. Ellis, T. J. Marks

^*Corresponding author for this work

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43 Scopus citations

Abstract

The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)₂(Pc = phthalocyaninato) are studied via the discrete-variational local exchange (DV-Xα) formalism. Comparisons are made to the electronic structure of the parent molecule, Si(Pc)(OH)₂, and the results are discussed in terms of changes in the tight-binding band structure of the corresponding cofacially joined phthalocyaninato polymers. Transition-state calculations yield optical and photoemission spectral energy predictions. The former are in good agreement with experimental data. There is a pronounced lowering of all orbital energies and a substantial increase in ionization potential upon CN and F substitution.

Original language	English (US)
Pages (from-to)	5943-5947
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	109
Issue number	20
DOIs	https://doi.org/10.1021/ja00254a007
State	Published - Sep 1 1987

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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title = "On the Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide",

abstract = "The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)2(Pc = phthalocyaninato) are studied via the discrete-variational local exchange (DV-Xα) formalism. Comparisons are made to the electronic structure of the parent molecule, Si(Pc)(OH)2, and the results are discussed in terms of changes in the tight-binding band structure of the corresponding cofacially joined phthalocyaninato polymers. Transition-state calculations yield optical and photoemission spectral energy predictions. The former are in good agreement with experimental data. There is a pronounced lowering of all orbital energies and a substantial increase in ionization potential upon CN and F substitution.",

author = "Hale, {P. D.} and Pietro, {W. J.} and Ratner, {M. A.} and Ellis, {D. E.} and Marks, {T. J.}",

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On the Electronic Structure of Substituted Phthalocyanines : A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide. / Hale, P. D.; Pietro, W. J.; Ratner, M. A. et al.

In: Journal of the American Chemical Society, Vol. 109, No. 20, 01.09.1987, p. 5943-5947.

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

TY - JOUR

T1 - On the Electronic Structure of Substituted Phthalocyanines

T2 - A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide

AU - Hale, P. D.

AU - Pietro, W. J.

AU - Ratner, M. A.

AU - Ellis, D. E.

AU - Marks, T. J.

PY - 1987/9/1

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N2 - The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)2(Pc = phthalocyaninato) are studied via the discrete-variational local exchange (DV-Xα) formalism. Comparisons are made to the electronic structure of the parent molecule, Si(Pc)(OH)2, and the results are discussed in terms of changes in the tight-binding band structure of the corresponding cofacially joined phthalocyaninato polymers. Transition-state calculations yield optical and photoemission spectral energy predictions. The former are in good agreement with experimental data. There is a pronounced lowering of all orbital energies and a substantial increase in ionization potential upon CN and F substitution.

AB - The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)2(Pc = phthalocyaninato) are studied via the discrete-variational local exchange (DV-Xα) formalism. Comparisons are made to the electronic structure of the parent molecule, Si(Pc)(OH)2, and the results are discussed in terms of changes in the tight-binding band structure of the corresponding cofacially joined phthalocyaninato polymers. Transition-state calculations yield optical and photoemission spectral energy predictions. The former are in good agreement with experimental data. There is a pronounced lowering of all orbital energies and a substantial increase in ionization potential upon CN and F substitution.

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On the Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide

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