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

Research output: Contribution to journalArticlepeer-review

40 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 languageEnglish (US)
Pages (from-to)5943-5947
Number of pages5
JournalJournal of the American Chemical Society
Volume109
Issue number20
DOIs
StatePublished - Sep 1 1987

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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