scholarly journals Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquids

2016 ◽  
Vol 18 (27) ◽  
pp. 17788-17794 ◽  
Author(s):  
Matthias Strauch ◽  
Anne-Marie Bonsa ◽  
Benjamin Golub ◽  
Viviane Overbeck ◽  
Dirk Michalik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Dft Calculations ◽  
Accurate Determination ◽  
Coupling Constants ◽  
Protic Ionic Liquids ◽  
Correlation Times ◽  
Quadrupole Coupling ◽  
Dynamics Simulations

We describe a method for the accurate determination of deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquids by means of NMR relaxations time experiments, DFT-calculations and molecular dynamics simulations.

Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times: the model case of hydrogen bonded ionic liquids

2019 ◽  
Vol 21 (46) ◽  
pp. 25597-25605
Author(s):  
A. E. Khudozhitkov ◽  
V. Overbeck ◽  
P. Stange ◽  
A. Strate ◽  
D. Zaitsau ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Relaxation Time ◽  
Coupling Constants ◽  
Model Case ◽  
Correlation Times ◽  
Anisotropic Motion ◽  
Quadrupole Coupling ◽  
Rotational Correlation Times

We show that deuteron quadrupole coupling constants, and reorientational correlation times of molecular bonds N–D that are involved in hydrogen bonding, can be determined from NMR T1 relaxation time experiments simultaneously by assuming anisotropic motion.

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

2017 ◽  
Vol 56 (45) ◽  
pp. 14310-14314 ◽  
Author(s):  
Alexander E. Khudozhitkov ◽  
Peter Stange ◽  
Benjamin Golub ◽  
Dietmar Paschek ◽  
Alexander G. Stepanov ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Coupling Constants ◽  
Protic Ionic Liquids ◽  
Quadrupole Coupling ◽  
Ionic Hydrogen Bonds

Molecular dynamics simulations of the structure of mixtures of protic ionic liquids and monovalent and divalent salts at the electrochemical interface

2018 ◽  
Vol 20 (18) ◽  
pp. 12767-12776 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
J. Manuel Otero-Mato ◽  
Oscar Cabeza ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Electrochemical Interface ◽  
Dynamics Simulations ◽  
Divalent Salts ◽  
Hydrogen Bonded

Hydrogen bonded protic ionic liquids improve the transport of electrochemically relevant cations to charged walls relative to aprotic ones.

The influence of like-charge attraction on the structure and dynamics of ionic liquids: NMR chemical shifts, quadrupole coupling constants, rotational correlation times and failure of Stokes–Einstein–Debye

2018 ◽  
Vol 20 (8) ◽  
pp. 5617-5625 ◽  
Author(s):  
Anne Strate ◽  
Viviane Overbeck ◽  
Viktoria Lehde ◽  
Jan Neumann ◽  
Anne-Marie Bonsa ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Correlation Times ◽  
Nmr Chemical Shifts ◽  
Structure And Dynamics ◽  
Quadrupole Coupling ◽  
Rotational Correlation Times ◽  
Rotational Correlation

The formation of clusters of like-charge influences the structure and dynamics of ionic liquids.

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