Improving the Interpretation of Small Molecule Diffusion Coefficients

Robert Evans, Guilherme Dal Poggetto, Mathias Nilsson, Gareth Morris

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    Abstract

    Diffusion-ordered NMR spectroscopy (DOSY) is increasingly widely used for the analysis of mixtures by NMR spectroscopy, dispersing the signals of different species according to their diffusion coefficients. DOSY is used primarily to distinguish between the signals of different species, with the interpretation of the diffusion coefficients observed usually being purely qualitative, for example to deduce whether one species is bigger or smaller than another. In principle, the actual values of diffusion coefficient obtained carry important information about the sizes of different species and on interactions between species, but the relationship between diffusion coefficient and molecular mass is in general a very complex one. Here a recently proposed analytical relationship between diffusion coefficient and molecular mass for the restricted case of small organic molecules is tested against a wide range of data from the scientific literature and generalized to cover a range of solvents and temperatures.
    Original languageEnglish
    JournalAnalytical Chemistry
    Volume90
    Issue number6
    Early online date26 Feb 2018
    DOIs
    Publication statusPublished - 2018

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