NMR Study of Solvation Effect on Geometry of Proton-Bound Homodimers of Increasing Size
Denisov, Gleb S.
Borissova, Alexandra O.
Goloveshkin, Alexander S.
Shenderovich, Ilya G.
Online Publication Date2017-11-07
Print Publication Date2017-11-16
Permanent link to this recordhttp://hdl.handle.net/10754/625972
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AbstractHydrogen 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.
CitationGurinov AA, Denisov GS, Borissova AO, Goloveshkin AS, Greindl J, et al. (2017) NMR Study of Solvation Effect on Geometry of Proton-Bound Homodimers of Increasing Size. The Journal of Physical Chemistry A. Available: http://dx.doi.org/10.1021/acs.jpca.7b09285.
SponsorsThis 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)
PublisherAmerican Chemical Society (ACS)
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