Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

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.