SPIN DISTRIBUTION IN 3,4-DITHIACYCLOBUTENE (DITHIETE) RADICAL CATION
- 1 January 1988
- journal article
- research article
- Published by Taylor & Francis in Phosphorus and Sulfur and the Related Elements
- Vol. 35 (1) , 121-126
- https://doi.org/10.1080/03086648808079374
Abstract
Hückel and ab initio (STO-3G) calculations confirm the experimental assignment of the 3,4-dithiacyclobutene (dithiete) radical cation as a π radical with a SOMO symmetric to a plane bisecting the C[sbnd]C and S[sbnd]S bonds. However, neither calculation is in good agreement with the low value of p c≅0.1 observed experimentally.Keywords
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