Gating and entropy in guest exchange by Rebek's sportsballs. Theoretical studies of one-door, side-door, and back-door gating

被引：47

作者：

Wang, X ^{[1
]}

Houk, KN ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

ORGANIC LETTERS | 1999年 / 1卷 / 04期

关键词：

D O I：

10.1021/ol9900820

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

[GRAPHICS] "Tennis ball" and "softball" are spherical dimeric molecules held together by hydrogen bonds yet able to exchange guest molecules. Mechanisms of guest exchange were explored with AMBER* force field calculations. The "one-door" S(N)1 and the "side-door" S(N)2 gating mechanisms are predicted for guest exchanges in the "softball", while a dissociation mechanism is predicted for the "tennis ball". Entropy changes have an important influence on the guest exchange mechanisms.

引用

页码：591 / 594

页数：4

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