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

共 29 条

[11] X-RAY STRUCTURES OF HEXAKIS(2,6-DI-O-METHYL)-ALPHA-CYCLODEXTRIN IN 2 CRYSTAL FORMS [J].

HARATA, K .

SUPRAMOLECULAR CHEMISTRY, 1995, 5 (03) :231-236

[12] New perspectives on hydrophobic effects [J].

Hummer, G ;

Garde, S ;

García, AE ;

Pratt, LR .

CHEMICAL PHYSICS, 2000, 258 (2-3) :349-370

[13]

JEFFREY GA, 1996, COMPREHENSIVE SUPRAM, V6, pCH23

[14]

JORGENSEN WL, 1999, MCPRO16

[15] MOLECULAR-DYNAMICS SIMULATION OF CRYSTALLINE BETA-CYCLODEXTRIN DODECAHYDRATE AT 293-K AND 120-K [J].

KOEHLER, JEH ;

SAENGER, W ;

VANGUNSTEREN, WF .

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 1987, 15 (04) :211-224

[16] THE FLIP-FLOP HYDROGEN-BONDING PHENOMENON - MOLECULAR-DYNAMICS SIMULATION OF CRYSTALLINE BETA-CYCLODEXTRIN [J].

KOEHLER, JEH ;

SAENGER, W ;

VANGUNSTEREN, WF .

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 1988, 16 (03) :153-168

[17] A MOLECULAR-DYNAMICS SIMULATION OF CRYSTALLINE ALPHA-CYCLODEXTRIN HEXAHYDRATE [J].

KOEHLER, JEH ;

SAENGER, W ;

VANGUNSTEREN, WF .

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 1987, 15 (04) :197-210

[18] CRYSTAL AND MOLECULAR-STRUCTURE OF CYCLOHEPTA-AMYLOSE DODECAHYDRATE [J].

LINDNER, K ;

SAENGER, W .

CARBOHYDRATE RESEARCH, 1982, 99 (02) :103-115

[19] Computational studies on carbohydrates:: in vacuo studies using a revised AMBER force field, AMB99C, designed for α-(1→4) linkages [J].

Momany, FA ;

Willett, JL .

CARBOHYDRATE RESEARCH, 2000, 326 (03) :194-209

[20] Computational studies on carbohydrates: solvation studies on maltose and cyclomaltooligosaccharides (cyclodextrins) using a DFT/ab initio-derived empirical force field, AMB99C [J].

Momany, FA ;

Willett, JL .

CARBOHYDRATE RESEARCH, 2000, 326 (03) :210-226

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