The Kinetic and Mechanistic Evaluation of NMR Spectra. New analytical methods (18)
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The fact that at the coalescence point of two equally intense singlets the total width equals the sum of the static splitting and the natural width cannot be exploited for bandshape analyses although it is unequestionably very useful for an estimation of a ΔG+value.
An iterative calculation for an experimental test example of two exchanging singlets with a chemical shift difference of about 50 Hz andW≈ 3W0 in which the dynamic parameterskandW0were confined to the expected domain of 0—5 s−1by means of reflective boundaries [26] yielded that value ofk= 1.26 ± 96424 s−1(correlation coefficient ρ(k W0) = −0.999998); a result that speaks for itself!
Deming W. E., 1943, Statistical Adjustment of Data
G.Binsch 1969 unpublished. Modern versions of this program which is also suitable for the determination of the thermodynamic quantities ΔH0and ΔS0 were written byM. Feigel(Universität Frankfurt) undT. Dürst(Universität München).
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Grenier‐Loustalot M. F., 1977, Third European Experimental NMR Conference
Careful selection of the temperature is critical. The exchange should still be fast enough so as not to be swamped by relaxation but not so fast that saturation is transferred indiscriminately also to the other positions not connected to the irradiated line by an elementary step.