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

[摘要]：Long live the Z isomer! The solvation and isomerization properties of lithiated 3-chloro-1-azaalylic anions in THF are revealed. Extensive and convincing evidence is obtained from state-of-the-art first-principle mol. dynamics and metadynamics simulations in an explicit periodic solvent model, together with detailed NMR expts.

[全文传递流程]：

一般上传文献全文的时限在1个工作日内