Infrared Diffusion-Ordered Spectroscopy Reveals Molecular Size and Structure.

Angew Chem Int Ed Engl

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH, Amsterdam, The Netherlands.

Published: January 2023

AI Article Synopsis

  • Developed Infrared Diffusion-Ordered Spectroscopy (IR-DOSY) to analyze molecular structure and size simultaneously, inspired by NMR techniques.
  • Utilizes the Stokes-Einstein relation to link a molecule's diffusion coefficient with its size, assessing sensitivity through a concentration gradient in IR frequency.
  • Extends the concept to 3D-IR-DOSY, merging conformation sensitivity from femtosecond multi-dimensional IR spectroscopy with size sensitivity for more detailed analysis.

Article Abstract

Inspired by ideas from NMR, we have developed Infrared Diffusion-Ordered Spectroscopy (IR-DOSY), which simultaneously characterizes molecular structure and size. We rely on the fact that the diffusion coefficient of a molecule is determined by its size through the Stokes-Einstein relation, and achieve sensitivity to the diffusion coefficient by creating a concentration gradient and tracking its equilibration in an IR-frequency resolved manner. Analogous to NMR-DOSY, a two-dimensional IR-DOSY spectrum has IR frequency along one axis and diffusion coefficient (or equivalently, size) along the other, so the chemical structure and the size of a compound are characterized simultaneously. In an IR-DOSY spectrum of a mixture, molecules with different sizes are nicely separated into distinct sets of IR peaks. Extending this idea to higher dimensions, we also perform 3D-IR-DOSY, in which we combine the conformation sensitivity of femtosecond multi-dimensional IR spectroscopy with size sensitivity.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10107201PMC
http://dx.doi.org/10.1002/anie.202213424DOI Listing

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