Little Live Pets 28847 Cozy DOZYS, Multi-Colour

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B. Schade, A. K. Singh, V. Wycisk, J. L. Cuellar-Camacho, H. von Berlepsch, R. Haag and C. Böttcher, Chem. – Eur. J., 2020, 26, 6919–6934 CrossRef CAS PubMed. Fig. 8 SPEN 3D DOSY of a mixture of 3 alcohols (methanol, ethanol, propanol) and an amino-acid ( L-valine), at a concentration of ∼100 mM in D 2O. (a–e) COSY-type spectra obtained as slabs of the 3D ( D, δ direct, δ indirect) dataset resulting from DOSY processing. The selected range in D is shown in each panel. The slice of the ( z, δ direct, δ indirect) dataset with the lowest diffusion gradient area is shown in (f). The experiment was carried out with a 600 MHz spectrometer equipped with a triple-axis gradient high-resolution probe, and lasted 12 min. Adapted from ref. 161 with permission from the Royal Society of Chemistry.

Key learning points (1) The reader will repeat and/or learn basic concepts for a range of structural characterisation methods and get new insights into evaluating the obtained data critically.R. Fraser, F. Rutjes, M. C. Feiters and M. Tessari, Acc. Chem. Res., 2022, 55, 1832 CrossRef CAS PubMed . M. Foroozandeh, R. W. Adams, N. J. Meharry, D. Jeannerat, M. Nilsson and G. A. Morris, Angew. Chem., Int. Ed., 2014, 53, 6990 CrossRef CAS PubMed . Y. Cohen, L. Avram, T. Evan-Salem, S. Slovak, N. Shemesh and L. Frish, Analytical Methods in Supramolecular Chemistry, Wiley, 2nd edn, 2012, pp. 197–285 Search PubMed.

G. Dal Poggetto, L. Castanar, R. W. Adams, G. A. Morris and M. Nilsson, J. Am. Chem. Soc., 2019, 141, 5766 CrossRef CAS PubMed . M. Urbanczyk, A. Shchukina, D. Golowicz and K. Kazimierczuk, Magn. Reson. Chem., 2019, 57, 4 CrossRef CAS PubMed .H. Kumari, S. E. Armitage, S. R. Kline, K. K. Damodaran, S. R. Kennedy, J. L. Atwood and J. W. Steed, Soft Matter, 2015, 11, 8471–8478 RSC.

L. A. Feigin and D. I. Svergun, Structure Analysis by Small-Angle X-Ray and Neutron Scattering, Springer Science, 1987 Search PubMed. Additional proof came from ion mobility mass spectrometry, which showed smaller CCS values for the species [ 17 2 − H] − and [ 17 2 + S − H] − compared to [ 17 2 + PF 6] − and [ 17 2 + PF 6 + S] − (with S = acetone, ΔCCS = 8 Å, Fig. 12A on the left side). This again underlines the exo complexation of PF 6 −, since the biggest change in CCS values should be caused by the species that is attached to the cavity rather than encapsulated in its interior. Moreover, the authors assumed a spherical shape for the molecules and calculated their diameter based on CCS values. For the dimeric species in general, the comparison of those values (between 2.2 and 2.3 nm) with the hydrodynamic radius obtained from DOSY NMR (2.0 nm) and with the X-ray crystal structure (1.9 nm) proved similar structures of the host–guest complex in solution, gas phase and in the solid state. I. Reile, R. Aspers, J. M. Tyburn, J. G. Kempf, M. C. Feiters, F. Rutjes and M. Tessari, Angew. Chem., Int. Ed., 2017, 56, 9174 CrossRef CAS PubMed . Jean-Nicolas Dumez is a CNRS researcher (Centre National de la Recherche Scientifique) currently working at Nantes Université. He received his PhD in 2011 from Ecole Normale Supérieure de Lyon, and carried out post-doctoral research at the Weizmann Institute of Science and Southampton University, before moving in 2014 to Université Paris-Saclay as a CNRS researcher, then to Nantes in 2018. His research interests include the development of methods for the analysis of mixtures, NMR pulse sequences, and spin dynamics.

Recent Publications

R. Pievo, C. Casati, P. Franchi, E. Mezzina, M. Bennati and M. Lucarini, ChemPhysChem, 2012, 13, 2659–2661 CrossRef CAS PubMed. L. Frydman, T. Scherf and A. Lupulescu, Proc. Natl. Acd. Sci. U. S. A., 2002, 99, 15858 CrossRef CAS PubMed . F. Zhang, S. L. Robinette, L. Bruschweiler-Li and R. Bruschweiler, Magn. Reson. Chem., 2009, 47(suppl 1), S118 CrossRef CAS PubMed .