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

页码：4715 / 4722

页数：8

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