PM3 study of the [2+3] cycloaddition of 1-nitropropene to methylazide

被引：13

作者：

Baranski, A ^{[1
]}

机构：

[1] Krakow Tech Univ, Inst Organ Chem & Technol, PL-31155 Krakow, Poland

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 432卷 / 03期

关键词：

PM3; calculation; hypersurface; 2 + 3] cycloaddition; nitroalkene; azide;

D O I：

10.1016/S0166-1280(98)00063-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two regioisomeric pathways for 1-nitropropene [2 + 3] cycloaddition to methylazide have been evaluated in terms of PM3 calculations. it has been found that four critical structures are located along each of the pathways. Both reactions take place in a concerted manner and their transition states resemble closely the corresponding orientation complexes with a shorter separation and stronger distortion of the reactants. Moreover, it was established that the path leading to 1,5-dimethyl-4-nitrotriazoline is preferred. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：229 / 234

页数：6

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