Wu Wei, Gu Junjing, Song Jinshuai, Shaik Sason, Hiberty Philippe C
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, P.R. China.
Angew Chem Int Ed Engl. 2009;48(8):1407-10. doi: 10.1002/anie.200804965.
Bonded or not bonded? An ab initio valence bond study of [1.1.1]propellane shows that the two bridgehead carbons are linked by a strong and direct sigma bond that is neither classically covalent nor classically ionic, but rather a charge-shift bond, in which the covalent-ionic resonance energy plays the major role. As such, the central bond of [1.1.1]propellane closely resembles the single bond of difluorine.
成键与否？对[1.1.1]三棱烷的从头算价键研究表明，两个桥头碳通过一个强且直接的σ键相连，该键既非经典共价键也非经典离子键，而是一种电荷转移键，其中共价 - 离子共振能起主要作用。因此，[1.1.1]三棱烷的中心键与二氟分子的单键极为相似。
