Long range couplings of CḢ2S–SCH3 radicals trapped in dimethyldisulfide single crystals

The main radical produced in single crystals of dimethyldisulfide by irradiation with γ rays at 77 K and bleaching by daylight is CḢ2SSCH3. The coupling tensors of the protons have been determined. It arises from the experimental results that the electronic configuration about the radical center is...

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Bibliographic Details
Published in:The Journal of chemical physics 1982-01, Vol.76 (1), p.10-12
Main Authors: Bonazzola, L., Leray, N., Michaut, J. P., Roncin, J.
Format: Article
Language:English
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Summary:The main radical produced in single crystals of dimethyldisulfide by irradiation with γ rays at 77 K and bleaching by daylight is CḢ2SSCH3. The coupling tensors of the protons have been determined. It arises from the experimental results that the electronic configuration about the radical center is planar. There is an unusually large spin density on the HCH3 protons coming from a delocalization of the unpaired spin density over S–S bond. Fair agreement is found between ab initio UHFMO calculations and experiment.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.442765