Hayden Amy E, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive, Los Angeles, California 90095-1569, USA.
J Am Chem Soc. 2009 Mar 25;131(11):4084-9. doi: 10.1021/ja809142x.
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 (C(2)H(4)) 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.
使用B3LYP/6-31G(d)密度泛函理论（DFT）计算了多环芳烃和含氮杂环的43个1,4-二氢化反应以及与乙烯（C₂H₄）的43个类似狄尔斯-阿尔德反应的反应能量学。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。
