Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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 и др.
в: Angewandte Chemie - International Edition, Том 56, № 45, 06.11.2017, стр. 14310-14314.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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