Communication

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

  1. Reinout Declerck Dr.1,
  2. Bart De Sterck1,
  3. Toon Verstraelen1,
  4. Guido Verniest Dr.2,
  5. Sven Mangelinckx Dr.2,
  6. Jan Jacobs2,
  7. Norbert De Kimpe Prof. Dr.2,
  8. Michel Waroquier Prof. Dr.1,
  9. Veronique Van Speybroeck Prof. Dr.1

Article first published online: 7 NOV 2008

DOI: 10.1002/chem.200800948

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 15, Issue 3, pages 580–584, January 5, 2009

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), Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments. Chem. Eur. J., 15: 580–584. doi: 10.1002/chem.200800948

Author Information

  1. 1

    Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Gent (Belgium), Fax: (+32) 9-264-6697

  2. 2

    Department of Organic Chemistry, Faculty of Bioscience Engineering, Ghent University, Coupure links 653, 9000 Gent (Belgium), Fax: (+32) 9-264-6243

Publication History

  1. Issue published online: 29 DEC 2008
  2. Article first published online: 7 NOV 2008
  3. Manuscript Revised: 29 AUG 2008
  4. Manuscript Received: 18 MAY 2008

Funded by

  • Fund for Scientific Research-Flanders

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Keywords:

  • azaallylic anions;
  • isomerization;
  • metadynamics;
  • NMR spectroscopy;
  • solvent effects
Thumbnail image of graphical 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.

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