期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 15, 期 47, 页码 13219-13231出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200901761
关键词
cycloaddition; density functional calculations; Diels-Alder reactions; distortion/interaction theory; Marcus theory; ONIOM
资金
- Spanish MICINN [AP2005-2992]
- National Science Foundation
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 cot-related to the energy needed to distort the reactants to the geometry of the transition state (TS).
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