NMR Study of Solvation Effect on Geometry of Proton-Bound Homodimers of Increasing Size

Andrei Gurinov, Gleb S. Denisov, Alexandra O. Borissova, Alexander S. Goloveshkin, Julian Greindl, Hans-Heinrich Limbach, Ilya G. Shenderovich

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    21 Scopus citations


    Hydrogen bond geometries in the proton-bound homodimers of quinoline and acridine derivatives in an aprotic polar solution have been experimentally studied using 1H NMR at 120 K. The reported results show that increase of the dielec-tric permittivity of the medium results in contraction of the N…N distance. The degree of contraction depends on the homodimer's size and its substituent-specific solvation features. Neither of these effects can be reproduced using conven-tional implicit solvent models employed in computational studies. In general, the N…N distance in the homodimers of pyridine, quinoline, and acridine derivatives decreases in the sequence gas phase > solid state > polar solvent.
    Original languageEnglish (US)
    Pages (from-to)8697-8705
    Number of pages9
    JournalThe Journal of Physical Chemistry A
    Issue number45
    StatePublished - Nov 7 2017

    Bibliographical note

    KAUST Repository Item: Exported on 2020-10-01
    Acknowledgements: This work was supported by the German-Russian Interdisciplinary Science Center (G-RISC) funded by the German Federal Foreign Office via the German Academic Exchange Service (DAAD) and the Russian Foundation for Basic Research (Project 17-03-00590). We gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time on the GCS Supercomputer SuperMUC at Leibniz Supercomputing Centre (LRZ, www.lrz.de)


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