A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf
.
Straining to React: Delocalization Drives the Stability and Omniphilicity of [1.1.1]propellane
[post]
2019
unpublished
The highly strained caged hydrocarbon [1.1.1]propellane has long fascinated chemists with its seemingly paradoxical stability, yet promiscuous reactivity. In this work, we present a unified model of reactivity that accounts for its omniphilic character. Through Complete Active Space (CAS) calculations, state-of-the-art coupled-cluster methods [DLPNO-CCSD(T)] and DFT approaches, we challenge the hypothesis that reactivity of [1.1.1]propellane is driven by strain relief. Instead, a highly
doi:10.26434/chemrxiv.9733628.v1
fatcat:t7tyqgovfffsvcmss52vh5qhvy