Condensed matter effects on the structure of crystalline glucose

被引：21

作者：

Molteni, C

Parrinello, M

机构：

[1] Max Planck Inst. fur F., D-70569 Stuttgart

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 275卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)00701-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By means of ab initio simulations based on the Car-Parrinello method, we have calculated the crystalline structures of alpha-D-glucose, alpha-D-glucose monohydrate and beta-D-glucose. The good agreement with the available experimental data gives us confidence in the applicability of the method to carbohydrates and opens the path towards the investigation of more complex problems, where a quantum mechanical description is essential. Condensed matter effects are discussed by comparing the structures of the glucose molecule in the crystalline and gas phases. (C) 1997 Published by Elsevier Science B.V.

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页码：409 / 413

页数：5

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