AB Spin System: Simulation

Contents

This page contains:

1. a form to simulate an AB NMR spectrum.

For general information on the AB spin system, see this page: AB, General Information.

Input Section

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

JAB:	Hz
δA:	ppm
δB:	ppm
SF:	MHz
width:	pixel

 

Solution

f0:	500.00 Hz
D:	40.00 Hz
JAB:	10.00 Hz
D/JAB:	4.00
2C:	41.23 Hz
(2C-D)/2:	0.62 Hz / 0.01 ppm
νA:	520.00 Hz	δA:	5.2000 ppm
νB:	480.00 Hz	δB:	4.8000 ppm

Simulation of AB

 (Interested in the image? Here is information on the SVG graphics: SVG)
 

ν1 =	525.62 Hz	I1 =	0.7575	plot limits:
ν2 =	515.62 Hz	I2 =	1.2425	high frequency:	530.74
ν3 =	484.38 Hz	I3 =	1.2425	low frequency:	469.26
ν4 =	474.38 Hz	I4 =	0.7575

 

References

1. Günther, H. NMR-Spektroskopie, Eine Einführung. Georg Thieme Verlag, Stuttgart, 1973.
2. Garbisch, E. W., Jr., J. Chem. Educ. 1968, 45, 311-321, DOI: 10.1021/ed045p311.
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.