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Oxidation Products of Organic Trisulfanes: Molecular Structures and Energies of Various Isomers of the Dimethyltrisulfane Oxides Me2S3O and Me2S3O and of 1,3–tBu2S3O2

✍ Scribed by Prof. Dr. Ralf Steudel; Dr. Yana Drozdova

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
898 KB
Volume
2
Category
Article
ISSN
0947-6539

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✦ Synopsis

Ab initio MO calculations (MP2/6-311 G**//HF/6-311 G**) have been performed for several isomers (including rotamers) of Me,S,O and Me,S,O,. MeS(0)SSMe exists as five ro- tamers; the most stable form (la) has a helical backbone CSSSC with S-S bond lengths of 206.0 (S"S") and 212.4 pm (S"S"'). The most stable rotamer of MeS-S(0)SMe (2a), is less stable than l a by 10.7 kJmol-'; it is of C, symmetry, while a rotamer of C, symmetry (2b) is less stable than 2a by only 1.4 kJmol-'. Both than 4a by 6.3, 12.7, and 12.0 kJmol-'. For comparison, ab initio MO calculations (HF/6-311 G*) for tBuS(O)SS(O)-tBu yielded two diastereomers of practically identical energy that both contain helical CSSSC backbones. The (RS) form is less stable than the (RR)/(SS) form by 1.8 kJmol-*.

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