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Química Nova

Print version ISSN 0100-4042On-line version ISSN 1678-7064

Abstract

SOARES, Cinthia S.  and  SILVA, Clarissa O. da. Theoretical determination of the most stable trehalose conformations in aqueous solution. Quím. Nova [online]. 2008, vol.31, n.2, pp.280-284. ISSN 0100-4042.  http://dx.doi.org/10.1590/S0100-40422008000200017.

In this work the most abundant trehalose conformers for the isolated molecule as well as for the water solvated system are selected. The theoretical tecniques employed are ab initio calculations in the gas phase and in aqueous solution using the PCM model. A conformational map is built for the glycosidic angles (F and Y) and the search for the most abundant structures is explained. The final structures are validated by the agreement found between experimental and theoretical values for 3JH,C along the glycosidic linkage.

Keywords : trehalose conformation; disaccharide conformation; conformational map.

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