Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA.
Chemistry. 2009 Dec 7;15(47):13219-31. doi: 10.1002/chem.200901761.
Diels-Alder cycloadditions of butadiene and 1,3-dipolar cycloadditions of azomethine ylide, fulminic acid, and the parent nitrone to polyacenes, fullerenes, and nanotubes have been investigated with density functional theory and ONIOM methods. Activation barriers obtained for cycloaddition reactions on planar and curved systems have been shown to be highly correlated to the energy needed to distort the reactants to the geometry of the transition state (TS).
用密度泛函理论和 ONIOM 方法研究了丁二烯的 Diels-Alder 环加成反应、亚胺叶立德、重氮乙酸和母体硝酮与多环芳烃、富勒烯和纳米管的 1,3-偶极环加成反应。对于平面和曲面体系上的环加成反应，得到的活化势垒与将反应物扭曲到过渡态（TS）几何形状所需的能量高度相关。
