ArticleThe journal of physical chemistry. A2025
Questioning the Central Bond in [1.1.1]Propellane: Insights from Probability Density Analysis.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In the 1980s, the investigation of [1.1.1]propellane started to attract a lot of attention. The key question is the nature of the stabilization of its singlet state relative to its triplet state, sparking an intense debate about the existence of a central bond. In this work, this case is revisited with orbital-independent probability density analysis (PDA), which is based on the measurable many-electron probability density. The most probable electron positions and their exchange paths are studied for singlet [1.1.1], [2.1.1], [2.2.1], and [2.2.2]propellane as well as the triplet state in [1.1.1]propellane. The results are compared to those in ethane, cyclopropane, bicyclo[1.1.0]butane, and bicyclo[1.1.1]pentane. By analyzing the differences between singlet and triplet [1.1.1]propellane in comparison with other molecules, we conclude that the notion of a central bond is not justified and the stabilization of singlet [1.1.1]propellane arises solely from unusual many-electron exchanges involving the wing bonds.
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