SEARCH FOR DIASTEREOISOMERS OF THE 3,5-BIS(TRIFLUOROMETHYL)PHENYLDINAPHTHO PROPELLER CROWNS - CRYSTAL-STRUCTURE AND MOLECULAR-DYNAMICS SIMULATIONS

被引：0
|
作者：
CLEGG, W
COOPER, PJ
FORSYTH, GA
LOCKHART, JC
机构：
[1] Department of Chemistry, Bedson Building, University of Newcastle Upon Tyne
来源：
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1995年 / 07期
关键词：
D O I：
10.1039/p29950001339
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The crystal structure of the propeller crown 2-[3,5-bis(trifluoromethyl)phenyl]-4,7,10,13,16,19-hexaoxa-3(1,2),1(2,1)-dinaphthenacyclononadecaphane has been shown to contain the isomer B of the propeller. Molecular dynamics studies of a discrete molecule in vacuo, with Coulomb interactions dampened by an effective dielectric constant (relative permittivity), of this and the alternative A isomer help to explain the behaviour of the crown in solution:the propeller section is preorganised while the macrocycle section is mobile on a ps-ns timescale.
引用
收藏
页码：1339 / 1344
页数：6
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