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Ab Initio computed molecular structures and energies of the conformers of glucose

✍ Scribed by P.L. Polavarapu; C.S. Ewig

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
740 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Ab initio computations indicate the existence of several stable and some unstable conformers in isolated α and β glucose molecules. All of the lower‐energy conformers exhibit a strikingly regular pattern of internal hydrogen bonding. Five such stable structures have been identified for each of the α and β anomers, differing primarily in the orientation of the CH~2~OH group. In each conformer, the α anomer is predicted to be lower in energy than the corresponding conformers of β anomer. The difference is about 2 kcal/mol in the 4‐31G basis but only 0.4 kcal/mol in the 6‐31G* basis. It is found that the electronic contributions to the free energy difference stabilize the α anomer while the nuclear motion contributions stabilize the β anomer. The implications of these predictions and the future investigations required to understand the relative stabilities of the two anomers are pointed out. © 1992 by John Wiley & Sons, Inc.

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