Spin System: AB2 Simulation

Input Section

Please enter the two chemical shifts (in ppm)and the J_AB coupling constant (in Hz) and the frequency SF of the reference compound (in MHz), as well as the desired total width of the simulated spectra in pixels (be reasonable ;-):

δ(A):	Hz
δ(B):	Hz
J(AB):	Hz
SF:	MHz
width:	pixel

 

Simulation of AB₂

A	v1 = 10977.07 Hz	I1 = 0.3596	v1-v3 = -67.6151
	v2 = 11017.54 Hz	I2 = 0.5161	v2-v4 = -67.6151
	v3 = 11044.68 Hz	I3 = 1.0000	v5-v8 = -67.6151
	v4 = 11085.15 Hz	I4 = 2.1304	C+ = 80.3468
B	v5 = 11132.58 Hz	I5 = 3.1243	v1-v2 = -40.4690
	v6 = 11137.76 Hz	I6 = 2.6404	v3-v4 = -40.4690
	v7 = 11178.23 Hz	I7 = 1.3535	v6-v7 = -40.4690
	v8 = 11200.20 Hz	I8 = 0.8696	C- = 57.5226
comb.	v9 = 11293.27 Hz	I9 = 0.0062	v6-v8 = -62.4358
	Δν/J = 1.95	ΣI = 12.0000	v1-v4 = -108.0842

left = 11324.90 Hz | right = 10945.45 Hz
The ticks under the frequency axis mark the chemical shifts of A and B and the position of the combination line

References

1. Garbisch, E. W., Jr., J. Chem. Educ. 1968, 45, 402-416, DOI: 10.1021/ed045p402. The equations for the transition frequencies and intensities look more attractive for an implementation to calculate spectra, but they contain errors. The calculations here use the expressions from [2] and [3].
2. Bernstein, H. J.; Pople, J. A.; Schneider, W. G., Can. J. Chem. 1957, 35, 65-81, DOI: 10.1139/v57-011
3. Bovey, F. A.; Jelinski, L.; Mirau, P. A., Nuclear Magnetic Resonance Spectroscopy, 2nd ed., Academic Press, San Diego, 1988, DOI: 10.1016/C2009-0-21711-9