Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels-Alder Cycloadditions of Aromatic Molecules
Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels-Alder Cycloadditions of Aromatic Molecules
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DOI：
10.1021/ja809142x
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发表时间：
2009-03-25
影响因子：
15
通讯作者：
Houk, K. N.
中科院分区：
文献类型：
--
作者：
Hayden, Amy E.;Houk, K. N.
用B3LYP/6-31G(d)密度泛函理论（DFT）计算了43个多环芳烃与含氮杂环的1,4-二加氢反应以及43个与乙烯（C2H4）的Diels-Alder反应的反应能量。发现过渡态畸变能与这些反应的活化能相关，即使在反应能量与反应活性不相关的情况下也是如此。
The reaction energetics of 43 1,4-dihydrogenation reactions of polycyclic aromatic hydrocarbons and nitrogen-containing heterocycles as well as the 43 analogous Diels-Alder reactions with ethylene (C2H4) have been computed using B3LYP/6-31G(d) density functional theory (DFT). The transition state distortion energies are found to correlate with the activation energies of these reactions, even for cases when energies of reaction do not correlate with reactivities.