Correlation Times and Quadrupole Coupling Constants in Neat, Liquid Formamide

1995 ◽  
Vol 99 (24) ◽  
pp. 9681-9686 ◽  
Author(s):  
R. Ludwig ◽  
J. Bohmann ◽  
T. C. Farrar
Keyword(s):  
Coupling Constants ◽  
Correlation Times ◽  
Quadrupole Coupling

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.

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.

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.

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.

19F Nuclear Quadrupole Coupling in some Halomethanes

1986 ◽  
Vol 41 (1-2) ◽  
pp. 171-174 ◽  
Author(s):  
M. Frank ◽  
F. Gubitz ◽  
W. Ittner ◽  
W. Kreische ◽  
A. Labahn ◽  
...  
Keyword(s):  
Angular Distribution ◽  
Simple Model ◽  
Temperature Dependence ◽  
Coupling Constants ◽  
Temperature Dependent ◽  
Distribution Method ◽  
Quadrupole Coupling ◽  
Time Differential ◽  
Nuclear Quadrupole

The 19F quadrupole coupling constants in CF4, CHF3, CClF3 and CHClF2 are reported. The measurements were carried out temperature dependent using the time differential perturbed angular distribution method (TDPAD). The temperature dependence can be satisfactorily described in the framework of the Bayer-Kushida theory. A simple model is used to explain the appearance of H-F and Cl-F coupling constants in CHF3/CHClF2 and CClF3, respectively.

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