Electronic excitation of the 1,2,3,5-dithiadiazolyl radical. A spectroscopic and theoretical analysis

J Campbell, D Klapstein, P F Bernath, W M Davis, R T Oakley, J D Goddard

Research output: Contribution to journalArticlepeer-review

Abstract

The 1,2,3,5-dithiadiazolyl radical [HCN2S2] has a broad visible and near-infrared electronic transition spanning the 12 000-18 000 cm(-1) region. On the basis of ab initio molecular orbital calculations, the spectrum can be assigned as an allowed <(A)over tilde B-2(2)>-<(X)over tilde (2)A(2)> electronic transition. This transition corresponds to the promotion of an electron from the singly occupied molecular orbital (of a(2) symmetry) to the lowest unoccupied orbital (of b(2) symmetry); i.e., the transition has unusual pi*(S-S) to sigma*(S-S) character.

Original languageEnglish
Pages (from-to)4264-+
Number of pages0
JournalInorganic Chemistry
Volume35
Issue number14
Publication statusPublished - 3 Jul 1996

Keywords

  • ULTRAVIOLET PHOTOELECTRON
  • NITROGEN
  • REARRANGEMENT
  • HETEROCYCLES
  • CATIONS
  • DIMER
  • ESR
  • E=S
  • SE

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