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 language | English |
---|---|
Pages (from-to) | 4264-+ |
Number of pages | 0 |
Journal | Inorganic Chemistry |
Volume | 35 |
Issue number | 14 |
Publication status | Published - 3 Jul 1996 |
Keywords
- ULTRAVIOLET PHOTOELECTRON
- NITROGEN
- REARRANGEMENT
- HETEROCYCLES
- CATIONS
- DIMER
- ESR
- E=S
- SE