Chapter 22. Characterizing Two-Bond NMR 13C[BOND]15N, 15N[BOND]15N, and 19F[BOND]15N Spin–Spin Coupling Constants across Hydrogen Bonds Using Ab Initio EOM-CCSD Calculations

  1. Prof. Dr. Martin Kaupp2,
  2. Dr. Michael Bühl Priv. Doz.3 and
  3. Dr. Vladimir G. Malkin DrSc.4
  1. Janet E. Del Bene

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch22

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Del Bene, J. E. (2004) Characterizing Two-Bond NMR 13C[BOND]15N, 15N[BOND]15N, and 19F[BOND]15N Spin–Spin Coupling Constants across Hydrogen Bonds Using Ab Initio EOM-CCSD Calculations, 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.ch22

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. Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA

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:

  • two-bond NMR;
  • 13C[BOND]15N;
  • 15N[BOND]15N;
  • 19F[BOND]15N spin–spin coupling constants;
  • ab initio EOM-CCSD calculations

Summary

This chapter contains sections titled:

  • Introduction

  • Methods

  • Discussion

  • Concluding Remarks