THE MECHANISM OF METAL INCORPORATION INTO THE CAVITY OF MACROCYCLIC LIGANDS - A MOLECULAR MECHANICAL ANALYSIS

被引：10

作者：

CANALES, CR ^{[1
]}

ZIMMER, M ^{[1
]}

机构：

[1] CONNECTICUT COLL,DEPT CHEM,NEW LONDON,CT 06320

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 245卷 / 3-4期

关键词：

D O I：

10.1016/0022-2860(91)87108-T

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：

The subtle structural difference between meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (tet-a) (L1) and c-rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (tet-b) (L2) is responsible for different methods of metal binding. Conformational studies show that steric interactions limit the flexibility of tet-a (L1) thus increasing the strain energy of the folded forms of macrocycle. Conformational searches are not normally undertaken in inorganic molecular mechanical calculations but this work shows them to be of vital importance.

引用

页码：341 / 347

页数：7

共 24 条

[21] STOCHASTIC EXPLORATION OF MOLECULAR MECHANICS ENERGY SURFACES - HUNTING FOR THE GLOBAL MINIMUM [J].