Conformational preferences for 3-piperideines: An ab initio and molecular mechanics study

被引：0
|
作者：
Belostotskii, AM [1 ]
Shokhen, M [1 ]
Gottlieb, HE [1 ]
Hassner, A [1 ]
机构：
[1] Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2001年 / 7卷 / 21期
关键词：
ab initio calculations; conformation analysis; nitrogen heterocycles; NMR spectroscopy;
D O I：
10.1002/1521-3765(20011105)7:21<4715::AID-CHEM4715>3.0.CO;2-L
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Conformational preferences in alkyl- as well as Ph-substituted 3-piperideines (1,2,3,6-tetrahydropyridines) have been characterized by ab initio and molecular mechanics calculations. A set of rules and subrules for estimation of the conformational equilibrium (in terms of preferred substituent orientation) in these systems, with differently positioned ring substituent (-s), is presented. Examples of the revision of some previous stereochemical assignments demonstrate the reliability of these rules.
引用
收藏
页码：4715 / 4722
页数：8
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