Approach to regiochemistry using local softness in 1,3-dipolar cycloadditions

被引：0
|
作者：
Chandra, AK [1 ]
Nguyen, MT [1 ]
机构：
[1] Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1998年 / 19卷 / 02期
关键词：
1,3-dipolar cycloaddition; regiochemistry; softness; local HSAB principle;
D O I：
10.1002/(SICI)1096-987X(19980130)19:2<195::AID-JCC12>3.0.CO;2-H
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The principle of hard and soft acids and bases is applied in the local. sense to rationalize the regiochemistry in the cycloaddition reactions of a few typical 1,3-dipoles, in particular those with phosphorus-containing dipolarophiles. Local softnesses are calculated using density functional theory. It is observed that the regioselectivity can be explained using these new reactivity descriptors based solely on the properties of the reactants. (C) 1998 John Wiley & Sons, Inc.
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页码：195 / 202
页数：8
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