Abstract
A general computer program has been written to simulate one-dimensional dynamic multiple-quantum spectra. The program is capable of handling intramolecularly exchanging multinuclear spin- 1 2 systems composed of several interconverting species. In the calculations, one can exploit in full the existing macroscopic and microscopic permutation symmetries. The simulations of dynamic multiple-quantum spectra were performed for two model systems containing magnetically equivalent nuclei, where the equivalence is not conserved in the course of exchange. The calculations provide further evidence that the coupling constants between magnetically equivalent nuclei cannot be regarded as totally irrelevant since the variations of the input values of the former can lead to readily noticeable, characteristic changes in the calculated dynamic multiple-quantum spectra. The lineshape effects observed therein prove to be much more pronounced than those in the conventional dynamic NMR spectra.
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