An ab initio study of the structure of the 2-chloroethyl radical

Add time:07/12/2019    Source:sciencedirect.com

Minimal and split-valence shell basis set calculations, both with and without d orbitais, predict the radical centre to be pyramidal, with the planar radical only 0.3 kcal mol−1 higher. The barrier to internal rotation is 2 kcal mol−1. There is no evidence of bridging from chlorine.

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