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β-Substituted Copper Porphyrin Cations: A2u or A1u Radicals?
Chemical Physics Letters (2003)
  • M. S. Liao
  • Steve Scheiner, Utah State University

DFT calculations have been performed on a series of β-substituted copper porphyrins, CuP–X, with particular regard to substituent effects upon the relative energies of two frontier occupied, nearly degenerate a2u and a1u orbitals. Substitution by electron-withdrawing groups only slightly enlarges the a2u–a1u separation of CuP. Electron-donating groups CH2OH and OCH3 raise the energies of a2u and a1u uniformly. In contrast, SH and NH2 reverse the normal ordering; these [CuP–X]+ cation radicals are mainly a1u in character. Electronic structures of CuP derivatives substituted at all eight β-pyrrole positions are also examined.

  • copper,
  • porphyrin,
  • cations,
  • a2u,
  • radicals,
  • a1u
Publication Date
Citation Information
M. S. Liao and Steve Scheiner. "β-Substituted Copper Porphyrin Cations: A2u or A1u Radicals?" Chemical Physics Letters Vol. 367 (2003)
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