Coulomb repulsion between the delocalized positive charges in the two halves of the molecule 12⊕ results in a lengthening of the central CC bond compared to that in 1 (152 vs. 136 pm), twisting of the two CN2 planes by up to 76° (for the dichloride), and a charging of the “alkyl shells.” Results of MNDO calculations and X-ray structure analyses are in good agreement with each other. XCl, Br.
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Bock et al. (1989) studied this question.
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