Specific rotation as a property to validate monosaccharide conformations

被引：7

作者：

Andrade, Renato R. ^{[1
]}

da Silva, Clarissa O. ^{[1
]}

机构：

[1] Univ Fed Rural Rio de Janeiro, Dept Quim, BR-23890000 Rio De Janeiro, Brazil

来源：

CARBOHYDRATE RESEARCH | 2012年 / 350卷

关键词：

Monosaccharide conformations; Optical rotation calculations; Carbohydrate conformations; OPTICAL-ROTATION; AB-INITIO; BASIS-SET; SUGARS; GLUCOPYRANOSE; GLUCOSE; NMR;

D O I：

10.1016/j.carres.2011.12.010

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Specific rotation ([alpha](D)) values were calculated for the 15 conformations of xylopyranose that are the most stable in the gas phase and in aqueous solution. The effects of different theoretical descriptions and the medium on the geometry of the conformers and the [alpha](D) values are evaluated. Differences in [alpha](D) values found for the same conformer in all descriptions used were smaller than those found between any two different conformers in the same description. The difference between [alpha](D) values is prominent, even for two conformations that are distinguished from each other only by the orientation of one secondary hydroxyl group. This finding suggests that [alpha](D) values may potentially be used in the validation of monosaccharide conformations that are theoretically sampled. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：62 / 67

页数：6

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