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Cover Picture
Cover Picture: Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments (Chem. Eur. J. 3/2009)
Article first published online: 29 DEC 2008
DOI: 10.1002/chem.200890162
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Declerck, R., De Sterck, B., Verstraelen, T., Verniest, G., Mangelinckx, S., Jacobs, J., De Kimpe, N., Waroquier, M. and Van Speybroeck, V. (2009), Cover Picture: Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments (Chem. Eur. J. 3/2009). Chem. Eur. J., 15: 555. doi: 10.1002/chem.200890162
Publication History
- Issue published online: 29 DEC 2008
- Article first published online: 29 DEC 2008
Keywords:
- azaallylic anions;
- isomerization;
- metadynamics;
- NMR spectroscopy;
- solvent effects
State-of-the-Art first-principle molecular dynamics and metadynamics simulations in an explicit periodic solvent model, together with new NMR experiments are used by V. Van Speybroeck, N. De Kimpe et al. in their Communication on page 580 ff., to provide extensive and convincing evidence for the solvation and isomerization properties of lithiated 3-chloro-1-azaallylic anions in tetrahydrofuran.