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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. / Khudozhitkov, Alexander E.; Stange, Peter; Golub, Benjamin et al.

In: Angewandte Chemie - International Edition, Vol. 56, No. 45, 06.11.2017, p. 14310-14314.

Research output: Contribution to journal › Article › peer-review

Harvard

Khudozhitkov, AE, Stange, P, Golub, B, Paschek, D, Stepanov, AG, Kolokolov, DI & Ludwig, R 2017, '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, vol. 56, no. 45, pp. 14310-14314. https://doi.org/10.1002/anie.201708340

APA

Khudozhitkov, A. E., Stange, P., Golub, B., Paschek, D., Stepanov, A. G., Kolokolov, D. I., & Ludwig, R. (2017). 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, 56(45), 14310-14314. https://doi.org/10.1002/anie.201708340

Vancouver

Khudozhitkov AE, Stange P, Golub B, Paschek D, Stepanov AG, Kolokolov DI et al. 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 Nov 6;56(45):14310-14314. doi: 10.1002/anie.201708340

Author

Khudozhitkov, Alexander E. ; Stange, Peter ; Golub, Benjamin et al. / 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. In: Angewandte Chemie - International Edition. 2017 ; Vol. 56, No. 45. pp. 14310-14314.

BibTeX

@article{6ea40a6e31604212a69e68c68b7c463b,
title = "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",
abstract = "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.",
keywords = "heterogeneity, ionic liquids, molecular dynamics simulations, NMR deuteron quadrupole coupling constants, solid-state NMR spectroscopy",
author = "Khudozhitkov, {Alexander E.} and Peter Stange and Benjamin Golub and Dietmar Paschek and Stepanov, {Alexander G.} and Kolokolov, {Daniil I.} and Ralf Ludwig",
year = "2017",
month = nov,
day = "6",
doi = "10.1002/anie.201708340",
language = "English",
volume = "56",
pages = "14310--14314",
journal = "Angewandte Chemie - International Edition",
issn = "1433-7851",
publisher = "John Wiley and Sons Ltd",
number = "45",

}

RIS

TY - JOUR

T1 - Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants

T2 - Differences to H-bonds in Amides, Peptides, and Proteins

AU - Khudozhitkov, Alexander E.

AU - Stange, Peter

AU - Golub, Benjamin

AU - Paschek, Dietmar

AU - Stepanov, Alexander G.

AU - Kolokolov, Daniil I.

AU - Ludwig, Ralf

PY - 2017/11/6

Y1 - 2017/11/6

N2 - 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.

AB - 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.

KW - heterogeneity

KW - ionic liquids

KW - molecular dynamics simulations

KW - NMR deuteron quadrupole coupling constants

KW - solid-state NMR spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85030640994&partnerID=8YFLogxK

U2 - 10.1002/anie.201708340

DO - 10.1002/anie.201708340

M3 - Article

AN - SCOPUS:85030640994

VL - 56

SP - 14310

EP - 14314

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

SN - 1433-7851

IS - 45

ER -

ID: 9872133