A computational study on the [3+2] cycloaddition of para-quinone methides with nitrile imines: a two-stage one-step mechanism

被引：9
|
作者：
Soleymani, Mousa [1 ]
Jahanparvar, Sahar [1 ]
机构：
[1] Ayatollah Boroujerdi Univ, Fac Sci, Chem Dept, Boroujerd, Iran
来源：
MONATSHEFTE FUR CHEMIE | 2020年 / 151卷 / 01期
关键词：
Pyrazoline; Spiro compounds; Reaction mechanisms; Fukui functions; Electron transfer; DFT; DOUBLE 1,3-DIPOLAR CYCLOADDITION; QUANTITATIVE CHARACTERIZATION; ANTIMICROBIAL EVALUATION; MOLECULAR-MECHANISM; DFT; ELECTROPHILICITY; PYRAZOLINES; REGIOSELECTIVITY; THIOPYRIMIDINE; NITRILIMINES;
D O I：
10.1007/s00706-019-02531-2
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In the present work, the [3+2] cycloaddition reaction of para-quinone methides and nitrile imines, experimentally researched by Su and coworkers, is studied using density functional theory. A good agreement is observed between the experimental finding and the results obtained from the Fukui functions and potential energy surface analyses. Also, we found that the reaction is relatively polar in character and takes place via a two-stage one-step mechanism. Graphic abstract
引用
收藏
页码：51 / 61
页数：11
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