Improving the Interpretation of Small Molecule Diffusion Coefficients

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

Research output: Contribution to journalArticle

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 generalised to cover a range of solvents and temperatures.
Original languageEnglish
Pages (from-to)3987-3994
JournalAnalytical Chemistry
Volume90
Issue number6
Early online date26 Feb 2018
DOIs
Publication statusPublished - 20 Mar 2018

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Bibliographical note

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 http://pubs.acs.org/page/policy/articlesonrequest/index.html].

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).

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