Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins | Sciact - CRIS-system of Boreskov Institute of Catalysis

Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins Full article

Journal

Angewandte Chemie - International Edition
ISSN: 1433-7851 , E-ISSN: 1521-3773

Output data

Year: 2017, Volume: 56, Number: 45, Pages: 14310-14314 Pages count : 5 DOI: 10.1002/anie.201708340, 10.1002/anie.201710172

Tags

heterogeneity, ionic liquids, molecular dynamics simulations, NMR deuteron quadrupole coupling constants, solid-state NMR spectroscopy

Authors

Khudozhitkov Alexander E. ^1,3 , Stange Peter ² , Golub Benjamin ² , Paschek Dietmar ² , Stepanov Alexander G. ^1,3 , Kolokolov Daniil I. ^1,3 , Ludwig Ralf ^2,4

Affiliations

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences Prospekt Akademika Lavrentieva 5, Novosibirsk 630090 (Russia)
2	Universitt Rostock, Institut fr Chemie, Abteilung fr Physikalische Chemie, Dr.-Lorenz-Weg 2, 18059 Rostock (Deutschland)
3	Novosibirsk State University, Pirogova Street 2, Novosibirsk 630090 (Russia)
4	Leibniz-Institut fr Katalyse an der Universitt Rostock e.V. , Albert-Einstein-Strasse 29a, 18059 Rostock (Germany)

Funding (3)

1	Federal Agency for Scientific Organizations	0303-2016-0003
2	German Research Foundation	SFB 652
3	German Research Foundation	SPP 1807

We present the first deuteron quadrupole coupling constants (DQCCs) for selected protic ionic liquids (PILs) measured by solid-state NMR spectroscopy. The experimental data are supported by dispersion-corrected density functional theory (DFT-D3) calculations and molecular dynamics (MD) simulations. The DQCCs of the N−D bond in the triethylammonium cations are the lowest reported for deuterons in PILs, indicating strong hydrogen bonds between ions. The NMR coupling parameters are compared to those in amides, peptides, and proteins. The DQCCs show characteristic behavior with increasing interaction strength of the counterion and variation of the H-bond motifs. We report the similar presence of the quadrupolar splitting pattern and the narrow liquid line in the NMR spectra over large temperature ranges, indicating the heterogeneous nature of PILs.

Khudozhitkov A.E. , Stange P. , Golub B. , Paschek D. , Stepanov A.G. , Kolokolov D.I. , Ludwig R.
Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins
Angewandte Chemie - International Edition. 2017. V.56. N45. P.14310-14314. DOI: 10.1002/anie.201708340, 10.1002/anie.201710172 WOS Scopus РИНЦ РИНЦ ANCAN PMID OpenAlex

Submitted:	Aug 14, 2017
Published online:	Sep 17, 2017
Published print:	Nov 6, 2017

Web of science:	WOS:000413896400075
Scopus:	2-s2.0-85030640994
Elibrary:	31110686 \| 63425927
Chemical Abstracts:	2017:1614224
Chemical Abstracts (print):	167:478487
PMID:	28921788
OpenAlex:	W2754711380

DB	Citing
Web of science	33
Scopus	34
Elibrary	31
OpenAlex	36