Spin-Spin Coupling Constant Estimation: 3JHH

Method: DAD HLA-group electronegativity HLA-chemical groups Karplus
Choose a substituent and then click the corresponding Group box below:
  S1  S2  S3  S4
Enter a value for phi or 3J and then click on the background:
phi: o  => 3J: Hz

3J: Hz  =>  phi:      o

  • DAD: Diez, Altona, Donders: with chemical groups
  • HLA: Haasnoot, deLeeuw, Altona: with group electronegativity including the beta effect
  • HLA: Haasnoot, deLeeuw, Altona: with chemical groups
  • Karplus: Karplus equation: no substituent corrections

      Equations and References

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Colby College Chemistry, T. W. Shattuck, 1/10/2009