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Solvent effect on the stability of mannobiose conformers

✍ Scribed by I. Tvaroska; S. Perez; O. Noble; F. Taravel

Publisher: Wiley (John Wiley & Sons)
Year: 1987
Tongue: English
Weight: 478 KB
Volume: 26
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.360260905

No coin nor oath required. For personal study only.

✦ Synopsis

The conformational equilibria of seven methyl /3-D-mannobi&de conformers have been studied theoretically in five solvents. The structure of each individual conformer has been refined by the PCILO quantum-chemical method from the seven distinct low-energy regions determined from (a,*) maps calculated by a potential function method. The stability of the conformers in dilute solution has been evaluated by using a method that consists of electrostatic, dispersion, and cavity tams. The calculated abundance of conformers depends on the solvent and results indicate that the preponderant conformer in the solution may not be the one adopted by mannobioge in the crystalline form. Based on the determined abundance of conformers, thermodynamically averaged nmr parameters, dipole moment, and linkage rotation have been calculated. The solvation behavior of methyl #?-D-mannobioside is compared to those previously estimated for cellobiose and maltose. *Part X: Theoretical Studies on the Conformation of Saccharides.

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