[Uni Tübingen] - [Mat.-Nat. Fakultät] - [Fachbereich Chemie] - [Anorg. Chemie] - [Klaus Eichele] - [NMR Ramblings] - [Spin Systems] - ABX Spin System

Spin System: ABX Simulation | AB Part

Input Section

Please enter the three coupling constants (in Hz), the chemical shifts of A and B (in ppm), the corresponding frequency SF of the reference compound (in MHz) as well as the desired total width of the simulated spectrum in pixels (be reasonable ;-). The simulation is based on the exact transition energies and intensities reported by Garbisch [2]. To prevent a division by zero problem if J(AB) = 0, its value will be set to 0.00001 Hz internally.

J(AB): Hz
J(AX): Hz
J(BX): Hz
dA: ppm
dB: ppm
SF: MHz
width: pixel

Simulation of ABX

vA: -509.65 Hz | δA: -5.0333 ppm
vB: -860.65 Hz | δB: -8.4997 ppm
 
first AB spectrum (red):
v1' = 44.67 | v2' = -105.60 | v3' = -603.37 | v4' = -753.64
I1' = 0.7681 | I2' = 1.2319 | I3' = 1.2319 | I4' = 0.7681
 
second AB spectrum (blue):
v1'' = -857.45 | v2'' = -1007.72 | v3'' = -1023.91 | v4'' = -1174.18
I1'' = 0.0973 | I2'' = 1.9027 | I3'' = 1.9027 | I4'' = 0.0973
X part (magenta):
v10 = 407.25I10 = 0.1861
v11 = 661.33I11 = 1.0000
v12 = 240.79I12 = 0.8139
v13 = -240.79I13 = 0.8139
v14 = -661.33I14 = 1.0000
v15 = -407.25I15 = 0.1861

References

  1. Günther, H. NMR-Spektroskopie, Eine Einführung. Georg Thieme Verlag, Stuttgart, 1973.
  2. Garbisch, E. W., Jr., J. Chem. Educ. 1968, 45, 402–416, DOI: 10.1021/ed045p402.
  3. Dischler, B. Angew. Chem. 1966, 78, 653–663, DOI: 10.1002/ange.19660781302;
    Angew. Chem. Int. Ed. Engl. 1966, 5, 623–633, DOI: 10.1002/anie.196606231.

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