SEMIEMPIRICAL CALCULATIONS ON CYCLODEXTRINS

被引：23

作者：

BAKO, I

JICSINSZKY, L

机构：

[1] CYCLOLAB,CYCLODEXTRIN RES & DEV LAB LTD,POB 435,H-1525 BUDAPEST,HUNGARY

[2] HUNGARIAN ACAD SCI,CENT RES INST CHEM,H-1525 BUDAPEST,HUNGARY

来源：

JOURNAL OF INCLUSION PHENOMENA AND MOLECULAR RECOGNITION IN CHEMISTRY | 1994年 / 18卷 / 03期

关键词：

ALPHA-D-GLUCOPYRANOSE; ALPHA-CYCLODEXTRIN; CHARGE DISTRIBUTION; AM1 MOLECULAR ORBITAL CALCULATION; OPTIMIZED GEOMETRIES;

D O I：

10.1007/BF00708734

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In order to obtain information on the different reactivities of the hydroxyl groups of the glucopyranose units or the inclusion complex formation mechanism, the charge distributions and the geometrical constraints must be determined. Geometry optimizations, employing the AM1 semiempirical method, have been performed for alpha-D-glucopyranose, alpha-, beta-, and gamma-cyclodextrins. The data obtained were compared with X-ray diffraction data of the cyclodextrins.

引用

页码：275 / 289

页数：15

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