AN AM1 AND PM3 MOLECULAR-ORBITAL STUDY OF THE PERICYCLIC REACTIVITY OF ARYL CARBODIIMIDES

被引：9
|
作者：
RZEPA, HS [1 ]
MOLINA, P [1 ]
ALAJARIN, M [1 ]
VIDAL, A [1 ]
机构：
[1] UNIV MURCIA,FAC CIENCIAS,DEPT QUIM ORGAN,E-30071 MURCIA,SPAIN
来源：
TETRAHEDRON | 1992年 / 48卷 / 36期
关键词：
D O I：
10.1016/S0040-4020(01)90358-8
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
AM1 and PM3 SCF-MO calculated transition states for electrocyclisation and cycloadditions of a variety of carbodiimide intermediates (3 or 7) in the Aza-Wittig reaction between iminophosphoranes and isocyanates (2 or 6) reveal that the observed specificity of these reactions is due to a subtle combination of substituent, stereoelectronic, entropic and steric factors. The previously concluded bias of these semi-empirical methods for one-bond over two-bond reactions is supported by these calculations.
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页码：7425 / 7434
页数：10
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