Telling the Spin state by NMR

What is it about?

Paramagnetic molecules may have different spin states, which is what makes them interesting. We show that the spin state determines the pattern of proton NMR spectra unequivocally.

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Why is it important?

NMR spectroscopy is not regarded as a routine tool for characterizing paramagnetic substances, because the interpretation of the spectra cannot exploit the typical empirical arguments. DFT calculations (here and elsewhere) show that one can interpret the results with minimal assumptions and determine the spin state. This is relevant e.g. for understanding the behaviour of spin-crossover materials or metalloenzymes.