Pair Interaction Models for σw

  • P. Diehl
  • E. Fluck
  • R. Kosfeld
Conference paper
Part of the NMR Basic Principles and Progress / NMR Grundlagen und Fortschritte book series (NMR, volume 10)


In 1962, Raynes, Buckingham and Bernstein [15] published an entirely different theory for the calculation of medium shifts, which is basically a statistical mechanical model. All possible medium effects can be calculated in this theory, but in the derivation given below we will restrict ourselves to σw. Using a general virial theorem [40] one may write:
$$\sigma = {\sigma _0} + \frac{{{\sigma _1}}}{{{V_M}}} + \frac{{{\sigma _2}}}{{V_M^2}} + ... $$
where σ is the shielding in a medium, σ0 the corresponding shielding of the solute in vacuo, VM is the molar volume of the medium (tobe averaged on a mole fraction basis in case of mixtures), σ1 is the 2nd virial coefficient of corresponding to binary collisions while σ2, σ3... correspond to ternary and higher order collisions.


Molar Volume Radial Distribution Function Binary Collision Medium Shift Coordination Layer 
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Copyright information

© Springer-Verlag Berlin · Heidelberg 1975

Authors and Affiliations

  • P. Diehl
    • 1
  • E. Fluck
    • 2
  • R. Kosfeld
    • 3
  1. 1.Physikalisches Institut der Universität BaselSwitzerland
  2. 2.Institut für Anorganische Chemie der Universität StuttgartGermany
  3. 3.Institut für Physikalische Chemie der Rhein.-Westf.Technischen Hochschule AachenGermany

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