Electronic effects of substituents on the conformational characteristics of the 1,2-dihydropyridine ring

被引：0
|
作者：
O. V. Shishkin
R. I. Zubatyuk
机构：
[1] National Academy of Sciences of Ukraine,Scientific and Technological Concern “Institute of Single Crystals”
来源：
Journal of Structural Chemistry | 2004年 / 45卷
关键词：
1; 2-dihydropyridine ring; conformer; calculation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic effects of substituents on the conformational characteristics of the 1,2-dihydropyridine ring were investigated by the MP2/6-31G(d) quantum chemical method. Introduction of a nitro group leads to a flattening of the ring; on the potential energy surface, the minimum corresponding to the conformer with an axial orientation of the NH hydrogen atom vanishes. An opposite tendency is observed in amino derivatives. Intramolecular interactions are analyzed to see how they affect the the equilibrium geometry and the energy characteristics of the dihydroheterocycle.
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页码：557 / 562
页数：5
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