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.

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.

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.

scholarly journals Hydrogen Bonding Between Ions of Like Charge in Ionic Liquids Characterized by NMR Deuteron Quadrupole Coupling Constants—Comparison with Salt Bridges and Molecular Systems

2019 ◽  
Vol 131 (49) ◽  
pp. 18027-18035 ◽  
Author(s):  
Alexander E. Khudozhitkov ◽  
Jan Neumann ◽  
Thomas Niemann ◽  
Dzmitry Zaitsau ◽  
Peter Stange ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Coupling Constants ◽  
Salt Bridges ◽  
Molecular Systems ◽  
Quadrupole Coupling

Molecular Dynamics in the System Methanol-Dimethylsulphoxide

1994 ◽  
Vol 49 (12) ◽  
pp. 1131-1135
Author(s):  
R. Ludwig ◽  
M. D. Zeidler ◽  
T. C. Farrar
Keyword(s):  
Coupling Parameter ◽  
Coupling Constants ◽  
Methanol Molecule ◽  
Proton Relaxation ◽  
Relaxation Rates ◽  
Correlation Times ◽  
Quadrupole Coupling ◽  
Rotational Correlation Times ◽  
Nmr Proton Relaxation ◽  
Rotational Correlation

Abstract NMR proton relaxation rates of normal and oxygen-17 enriched m ethanol-d3 in a mixture of 71 mol% methanol and 29 mol% dimethylsulphoxide-d6 (DMSO) were measured as a function of temperature between 298 and 158 K. From these data rotational correlation times of the methanol molecule in the mixture and the oxygen-proton dipolar spin-lattice coupling parameter were ob­tained. The latter parameter is considerably smaller than the one obtained from neutron diffraction studies of the molecular geometry of methanol. Additionally, deuteron and oxygen-17 relaxation rates were measured over the same temperature range. Using the rotational correlation times obtained from the oxygen-17 induced proton relaxation rates, the quadrupole coupling constant for deuterium was derived; it shows a temperature dependence. Application of the Poplett relation yielded the oxygen-17 quadrupole coupling constants, so that oxygen correlation times could be obtained. Comparison of deuteron and oxygen correlation times indicates that the reorientation of the methanol molecule in the methanol/DMSO mixture is anisotropic.

NMR Determination of Some Deuterium Quadrupole Coupling Constants in Nematic Solutions

1972 ◽  
Vol 56 (7) ◽  
pp. 3249-3256 ◽  
Author(s):  
Francis Spencer Millett ◽  
Benjamin P. Dailey
Keyword(s):  
Coupling Constants ◽  
Quadrupole Coupling
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