Position: Home > Articles > DFT study on the effects of chlorine substituent on the classical Diels-Alder reaction
Journal of Henan Institute of Science and Technology(Natural Science Edition)
2014,42
(6)
35-39
氯取代基对经典Diels-Alder反应影响的密度泛函研究
作 者：
姚树文;崔乘幸;张艺川
单 位：
河南科技学院;河南师范大学化学化工学院
关键词：
M06-2X;Diels-Alder;反应机理
摘 要：
使用密度泛函理论研究了氯取代基对经典Diels-Alder反应势能曲线的影响.结果表明:在氯取代基存在时,乙烯与1,3-丁二烯的Diels-Alder反应中各个稳定点的关键键长一定程度上变短;反应中氯取代基降低了乙烯的LUMO能量,反应能垒有所降低,反应过程中各个稳定点的相对吉普斯自由能降低;顺式-1,3-丁二烯更容易反应,该反应的协同机理能量上比双自由基分步机理更加有利.
译 名：
DFT study on the effects of chlorine substituent on the classical Diels-Alder reaction
作 者：
Yao Shuwen;Cui Chengxing;Zhang Yichuan;Henan Institute of Science and Technology;School of Chemistry and Chemical Engineering,Henan Normal University;
关键词：
M06-2X;;Diels-Alder;;reaction mechanism
摘 要：
The effects of chlorine group on the typical Diels-Alder reaction were investigated with density functional theory.The results indicated that the dominant bond lengths of the stationary poins of Diels-Alder reaction of ethylene and 1,3-butadiene are shorter than the unsubstituted one when the chlorine group was used;the lowest unoccupied orbital energy of ethylene was lowered by the chlorine group,which makes the Gibbs free energy of each stationary point and the activation barrier reduced;because activation barriers of concerted additions were higher,concerted additions of the substituted ethylene may occur more easily to the cis-1,3-butadiene.
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