Abstract
AbstractA method of analysis of dynamic NMR spectra for A3B2 ⇌ C3D2 spin systems is proposed. This method is based upon the assumption that the shape of the A–C part of the spectrum is the same as for the AB2 ⇌ CD2 spin system and the shape of the B–D part is the same as for the A3B ⇌ C3D system. By means of this simplification the iterative total line shape analysis of dynamic NMR spectra by the use of the least‐squares method becomes feasible. The method proposed is applied to the determination of the thermodynamic parameters of activation for internal rotation in N,N‐diethylbenzamide in CD3CN (ΔG = 62.6 kJ mol−1 ΔH≠ = 62 kJ mol−1, ΔS≠ = −1 J/mol−1 K−1). The determination of natural line widths is discussed in detail and a method of estimation of the effect of systematic errors on the results is proposed.
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