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.

引用

页码：67 / 80

页数：14

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