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, Mark A Ratner, D. E. Ellis, Tobin J Marks

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Abstract

The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)2 (Pc = phthalccyaninato) 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 languageEnglish
Pages (from-to)5943-5947
Number of pages5
JournalJournal of the American Chemical Society
Volume109
Issue number20
Publication statusPublished - 1987

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Silicon
Electronic structure
Polymers
Substitution reactions
Electrons
Ionization potential
Photoemission
Electronic properties
Band structure
Molecules
phthalocyanine

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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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 = phthalccyaninato) 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, {Mark A} and Ellis, {D. E.} and Marks, {Tobin J}",
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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, Mark A

AU - Ellis, D. E.

AU - Marks, Tobin J

PY - 1987

Y1 - 1987

N2 - The effects of peripheral substitution of strongly electron-withdrawing groups (CN and F) on the electronic properties of Si(Pc)(OH)2 (Pc = phthalccyaninato) 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 = phthalccyaninato) 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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