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Chemistry - A European Journal
15 (3), 580 - 584
2009
A1
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Abstract
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.