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Improving the Interpretation of Small Molecule Diffusion Coefficients.

Robert Evans1, Guilherme Dal Poggetto2, Mathias Nilsson2

  • 1Aston Institute of Materials Research, School of Engineering and Applied Science , Aston University , Birmingham , B4 7ET , U.K.

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|February 27, 2018
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Diffusion-ordered NMR spectroscopy (DOSY) can now quantitatively link diffusion coefficients to molecular mass for small organic molecules. This study validates and generalizes a new analytical relationship, improving mixture analysis in various solvents and temperatures.

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Area of Science:

  • Analytical Chemistry
  • Physical Chemistry
  • Spectroscopy

Background:

  • Diffusion-ordered NMR spectroscopy (DOSY) is a powerful technique for analyzing complex mixtures.
  • Currently, DOSY is mainly used qualitatively to differentiate species based on size.
  • The quantitative relationship between diffusion coefficients and molecular mass is complex and not fully understood.

Purpose of the Study:

  • To test a recently proposed analytical relationship between diffusion coefficient and molecular mass.
  • To generalize this relationship for small organic molecules across various solvents and temperatures.
  • To enable more quantitative analysis of mixtures using DOSY.

Main Methods:

  • Literature data compilation for diffusion coefficients and molecular masses.
  • Validation of an existing analytical model.
  • Generalization of the model to include solvent and temperature effects.

Main Results:

  • The proposed analytical relationship was successfully tested against extensive literature data.
  • The relationship was generalized, demonstrating its applicability across different solvents and temperatures.
  • Quantitative correlations between diffusion coefficients and molecular mass were established for small organic molecules.

Conclusions:

  • A validated and generalized analytical model allows for quantitative determination of molecular mass from diffusion coefficients in DOSY.
  • This advancement enhances the analytical power of DOSY for mixture analysis.
  • The findings have implications for understanding molecular size, interactions, and behavior in solution.