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Ab initio study of the conformational equilibrium of trimethylene cyclic sulfite

โœ Scribed by J. Guillermo Contreras; Sandra T. Madariaga

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
64 KB
Volume
13
Category
Article
ISSN
0894-3230

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โœฆ Synopsis

Ab initio calculations, in the frame of MO theory, were carried out on both most stable (chair) conformers of trimethylene cyclic sulfite. Optimized geometries derived at the HF/6-31G* level reveal that both conformers possess a rigid chair conformation with the S=O group located either axially (conformer I) or equatorially (conformer II). Energy calculations at the MP2/6-311G**//HF/6-31G* level indicates that conformer I is ca 4.6 kcal mol ร€1 more stable than II. The I II interconversion was studied in the gas phase at different temperatures and in solutions of low-and high-polarity solvents. The calculations reveal that in the gas phase and in solutions of low-polarity solvents the conversion of I into II does not occur. In medium-high-polarity solvents, such as acetonitrile and dimethyl sulfoxide, II is present at ca 12%.

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