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An ab initio molecular orbital study of the radical cation of 1,5-dithiacyclooctane and its dimer dication is reported. The calculations performed range from HF/3-21G (*) to MP2/6-31G * . Nine energy-minimum structures were located for the monomer, of which a boat-chair (BC) form was calculated to be the most stable consistent with the liquid-phase ESR spectra reported. However,...
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