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Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments



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Long live theZisomer! The solvation and isomerization properties of lithiated 3-chloro-1-azaallylic anions in tetrahydrofuran are revealed. Extensive and convincing evidence is obtained from state-of-the-art first-principle molecular dynamics and metadynamics simulations in an explicit periodic solvent model, together with detailed NMR experiments.

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