Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne EPFL SB ISIC, Lausanne, Switzerland.
Chem Commun (Camb). 2011 Jan 7;47(1):227-9. doi: 10.1039/c0cc00601g. Epub 2010 Jun 24.
The long-standing mystery surrounding the peculiar electronic structure of norbornene and its derivatives is revealed by the direct comparisons of their properties with those of reference analogues with localized double bonds (i.e. Lewis structures). Our block-localized wavefunction analysis coupled with the computations of NMR parameters evidently supports the manifestation of a density redistribution toward an incipient retro-Diels-Alder reaction.
通过将其性质与具有局域双键的参比类似物（即路易斯结构）进行直接比较，揭示了困扰已久的关于降冰片烯及其衍生物特殊电子结构的谜团。我们的块局域波函数分析以及 NMR 参数的计算显然支持了密度重新分布向初始反-Diels-Alder 反应的表现。
