Stepwise or concerted? A DFT study on the mechanism of ionic Diels-Alder reactions of chromanes

被引：5
作者：
Haghdadi, Mina [1 ]
Mousavi, Seyedeh Soghra [1 ]
Ghasemnejad, Hassan [1 ]
机构：
[1] Islamic Azad Univ, Dept Chem, Babol Branch, POB 755, Babol Sar, Iran
来源：
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2016年 / 81卷 / 01期
关键词：
styrene; ionic Diels-Alder reaction; stepwise; concerted; DFT study; reactivity indices; CYCLOADDITION REACTIONS; MOLECULAR MECHANISM; CATION; ELECTROPHILICITY; CYCLOPENTADIENE; REACTIVITY;
D O I：
10.2298/JSC150420089H
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The stepwise and concerted ionic Diels-Alder reactions between phenyl(pyridin-2-ylmethylene)oxonium and styrene derivatives were explored theoretically. The results support the use of a computational method via persistent intermediates. The DFT method was essential to reproduce a reasonable potential energy surface for these challenging systems.
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收藏
页码：67 / 80
页数：14
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