Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction

Arne Dieckmann; K. N. Houk

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Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction

机译：阐明在识别介导的Diels-Alder反应中由色散相互作用引起的强合作作用

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Cooperative effects caused by dispersion interactions between dienes and dienophiles in a so-called self-replicating system have been evaluated by density functional theory. A variety of functional is tested for the elucidation of reactant complex stabilities. Dispersion interactions between dienes and dienophiles result in additional stabilizations of up to 10 kcal mol~(-1). These effects should be taken into account in future experimental studies and can be exploited to design more efficient systems.

机译：已经通过密度泛函理论评估了由二烯和亲二烯体之间的分散相互作用在所谓的自我复制系统中引起的协同效应。测试了多种功能，以阐明反应物的复杂性稳定性。二烯和亲二烯体之间的分散相互作用导致高达10 kcal mol〜（-1）的额外稳定性。这些影响应在以后的实验研究中加以考虑，并可以用来设计更有效的系统。

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《Journal of chemical theory and computation: JCTC》 |2012年第12期|共8页
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Arne Dieckmann; K. N. Houk;
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中图分类化学键的量子力学理论;
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1. Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction [J] . Arne Dieckmann, K. N. Houk Journal of chemical theory and computation: JCTC . 2012,第12期

机译：阐明在识别介导的Diels-Alder反应中由色散相互作用引起的强合作作用
2. Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels-Alder Reactions of 1,2,4,5-Tetrazines [J] . Fang Liu, Yong Liang, K. N. Houk Journal of the American Chemical Society . 2014,第32期

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Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction

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