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Conformational analysis of 2-cyano-1,1-dihydroxyethane in solution

✍ Scribed by Viktorya Aviyente; Tereza Varnali; Manuel F. Ruiz-López

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
536 KB
Volume
9
Category
Article
ISSN
0894-3230

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✦ Synopsis

The conformational space of the 2-cyano-1,l-dihydroxyethane molecule was studied at the semi-empirical PM3 level and ab initio MP2/6-31G**//6-31G level in the gas phase and in a low-polarity medium. This system has been chosen as a model compound for 2-cyanocyclohexanone propylene and ethylene acetals. This has allowed the study of the role of polar groups on the relative conformation of two adjacent OH groups, which is of interest also in relation to the anomeric effect in carbohydrate chemistry. Solvent effects are taken into account using a continuum model with general cavity shapes,

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