Abstract
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 σ 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. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.
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Wu, W., Gu, J., Song, J., Shaik, S., & Hiberty, P. C. (2009). The inverted bond in [1.1.1]propellane is a charge-shift bond. Angewandte Chemie - International Edition, 48(8), 1407–1410. https://doi.org/10.1002/anie.200804965
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