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- W3201586052 abstract "<p>[1.1.1]Propellane has gained increased attention due to its utility as a precursor to bicyclo[1.1.1]pentanes (BCPs) – motifs of high value in pharmaceutical and materials research – by addition of nucleophiles, radicals and electrophiles across its inter-bridgehead C–C bond. However, the origin of this broad reactivity profile is not well-understood. Here, we present a comprehensive computational study that attributes the omniphilicity of [1.1.1]propellane to a moldable, delocalized electron density, characterized by the mixing of the inter-bridgehead C–C bonding and antibonding orbitals. Reactions with anions and radicals are facilitated by stabilization of the adducts through sigma-pi-delocalization of electron density over the cage, while reactions with cations involve charge transfer that relieves Pauli repulsion inside the cage. These results provide a unified framework to rationalize propellane reactivity, opening up opportunities for the exploration of new chemistry of [1.1.1]propellane and related strained systems. </p>" @default.
- W3201586052 created "2021-09-27" @default.
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- W3201586052 date "2020-02-07" @default.
- W3201586052 modified "2023-09-25" @default.
- W3201586052 title "Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization" @default.
- W3201586052 doi "https://doi.org/10.26434/chemrxiv.9733628.v2" @default.
- W3201586052 hasPublicationYear "2020" @default.
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