Chapter 9. Semiempirical Methods for the Calculation of NMR Chemical Shifts

  1. Prof. Dr. Martin Kaupp2,
  2. Dr. Michael Bühl Priv. Doz.3 and
  3. Dr. Vladimir G. Malkin DrSc.4
  1. Thomas Heine and
  2. Gotthard Seifert

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch9

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Heine, T. and Seifert, G. (2004) Semiempirical Methods for the Calculation of NMR Chemical Shifts, in Calculation of NMR and EPR Parameters: Theory and Applications (eds M. Kaupp, M. Bühl and V. G. Malkin), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601678.ch9

Editor Information

  1. 2

    Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany

  2. 3

    Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 4

    Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic

Author Information

  1. Institute of Physical Chemistry and Electrochemistry, Technical University of Dresden, Mommsentraße 13, 01062 Dresden, Germany

Publication History

  1. Published Online: 9 JUN 2004
  2. Published Print: 25 MAY 2004

ISBN Information

Print ISBN: 9783527307791

Online ISBN: 9783527601677

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Keywords:

  • chemical shifts;
  • calculation;
  • semiempirical methods;
  • applications;
  • limitations

Summary

This chapter contains sections titled:

  • Introduction

  • Methods

  • Representative Applications

  • Concluding Remarks: Limitations of Semiempirical Methods for the Calculation of NMR Parameter