Negative solubility coefficient of methylated cyclodextrins in water:: A theoretical study

被引：45

作者：

Starikov, EB ^{[1
]}

Bräsicke, K ^{[1
]}

Knapp, EW ^{[1
]}

Saenger, W ^{[1
]}

机构：

[1] Free Univ Berlin, Inst Crystallog, D-14195 Berlin, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 336卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)00160-9

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：

Molecular dynamics and Monte Carlo simulations of beta -cyclodextrin and its per-dimethylated derivative heptakis(2,6-di-O-methyl)-beta -cyclodextrin have been carried out in water solutions at two temperatures, 25 degreesC and 70 degreesC. The structure of the hydration shells, as well as the solute-solvent and solvent-solvent correlations have been analyzed. The negative solubility coefficient of heptakis(2,6-di-O-methyl)-beta -cyclodextrin is conditioned first of all by progressive destruction of the hydration shells around its methyl groups with temperature increase, whereas for beta -cyclodextrin with positive temperature coefficient, solution is comparable at 25 degreesC and 70 degreesC. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：504 / 510

页数：7

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