Improving the Interpretation of Small Molecule Diffusion Coefficients


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 generalised to cover a range of solvents and temperatures.

Publication DOI:
Divisions: College of Engineering & Physical Sciences > School of Infrastructure and Sustainable Engineering > Chemical Engineering & Applied Chemistry
College of Engineering & Physical Sciences > Aston Institute of Materials Research (AIMR)
Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Analytical Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see]. Funding: Engineering and Physical Sciences Research Council (grant numbers EP/H024336/1 and EP/E05899X/1) and a studentship to GDP from Science Without Borders – Brazil (CNPq reference number 233163/2014-0).
Publication ISSN: 1520-6882
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Related URLs: http://pubs.acs ... nalchem.7b05032 (Publisher URL)
PURE Output Type: Article
Published Date: 2018-03-20
Published Online Date: 2018-02-26
Accepted Date: 2018-02-26
Authors: Evans, Robert (ORCID Profile 0000-0003-1471-201X)
Dal Poggetto, Guilherme
Nilsson, Mathias
Morris, Gareth A.


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