A theoretical study on the inclusion complexation of cyclodextrins with inorganic cations and anions

被引：32

作者：

Fu, Y ^{[1
]}

Liu, L ^{[1
]}

Guo, QX ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China

来源：

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY | 2002年 / 43卷 / 3-4期

基金：

中国国家自然科学基金;

关键词：

cyclodextrin; inclusion complexation; density functional theory; solvation effect; hydrogen bonding;

D O I：

10.1023/A:1021242310024

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

PM3 and B3LYP/3-21+g(d) calculations were performed on the inclusion complexation of alpha- and beta-cyclodextrin with inorganic cations and anions including Li+, Na+, F-, and Cl-. Both the gas-phase interaction and solvent effect were taken into consideration. The CD complex with an anion was more stable than that with a cation, which was in agreement with the experimental findings. It was proposed that hydrogen bonding between the anion and the cyclodextrin cavity was the physical origin of such behavior.

引用

页码：223 / 229

页数：7

共 48 条

[1] ARTIFICIAL ENZYMES [J].

BRESLOW, R .

SCIENCE, 1982, 218 (4572) :532-537

[2] Biomimetic reactions catalyzed by cyclodextrins and their derivatives [J].

Breslow, R ;

Dong, SD .

CHEMICAL REVIEWS, 1998, 98 (05) :1997-2011

[3] BIOMIMETIC CHEMISTRY [J].

BRESLOW, R .

PURE AND APPLIED CHEMISTRY, 1994, 66 (08) :1573-1582

[4] BIOMIMETIC CHEMISTRY AND ARTIFICIAL ENZYMES - CATALYSIS BY DESIGN [J].

BRESLOW, R .

ACCOUNTS OF CHEMICAL RESEARCH, 1995, 28 (03) :146-153

[5] Bifunctional binding and catalysis [J].

Breslow, Ronald .

SUPRAMOLECULAR CHEMISTRY, 1993, 1 (02) :111-118

[6] COMPLEX-FORMATION OF INORGANIC SALTS WITH BETA-CYCLODEXTRIN [J].

BUVARI, A ;

BARCZA, L .

JOURNAL OF INCLUSION PHENOMENA, 1989, 7 (03) :379-389

[7] The stability of cyclodextrin complexes in solution [J].

Connors, KA .

CHEMICAL REVIEWS, 1997, 97 (05) :1325-1357

[8]

Frisch M.J., 1998, GAUSSIAN 98

[9] CYCLOAMYLOSE COMPLEXATION OF INORGANIC ANIONS [J].

GELB, RI ;

SCHWARTZ, LM ;

RADEOS, M ;

LAUFER, DA .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (17) :3349-3354

[10]

Griffiths D. W., 1973, Adv. Catal, V23, P209

← 1 2 3 4 5 →