scholarly journals The effect of dispersion forces on the interaction energies and far infrared spectra of protic ionic liquids

2015 ◽  
Vol 17 (21) ◽  
pp. 13790-13793 ◽  
Author(s):  
Ralf Ludwig
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Infrared Spectra ◽  
Far Infrared ◽  
Conventional Wisdom ◽  
Dispersion Forces ◽  
Interaction Energies ◽  
Protic Ionic Liquids ◽  
Far Infrared Spectra

Challenging conventional wisdom: dispersion forces can compete with hydrogen bonding in ionic liquids.

scholarly journals The infrared spectra of protic ionic liquids: performances of different computational models to predict hydrogen bonds and conformer evolution

2020 ◽  
Vol 22 (14) ◽  
pp. 7497-7506 ◽  
Author(s):  
O. Palumbo ◽  
A. Cimini ◽  
F. Trequattrini ◽  
J.-B. Brubach ◽  
P. Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Infrared Spectra ◽  
Computational Models ◽  
Far Infrared ◽  
Protic Ionic Liquids ◽  
Far Infrared Spectra

DFT calculations with the ωB97-D functional reproduce hydrogen bonding features of the far-infrared spectra of diethylmethylammonium methanesulfonate and diethylmethylammonium trifluoromethanesulfonate.

Hydrogen bonding in the gas phase: the thermodynamic properties of hydrogen fluoride-ether complexes and their far infrared spectra

1971 ◽  
Vol 322 (1548) ◽  
pp. 137-146 ◽  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Equilibrium Constants ◽  
Far Infrared ◽  
Methyl Ethyl ◽  
Rotational Contour ◽  
Stretching Vibration ◽  
Conformational Rearrangements ◽  
Far Infrared Spectra

The equilibrium constants of gas-phase complexes of HF with dimethyl, methyl ethyl and diethyl ether have been measured at several temperatures using the Benesi-Hildebrand approximation on the absorption band of the HF stretching vibration in the complex. From these, values of Δ H of — 43, — 38 and — 30 kJ mol -1 respectively, have been determined. They are interpreted in terms of conformational rearrangements of the ethers when they form hydrogen bonds. The far infrared spectra of the complexes with both HF and DF have also been recorded and in each case a band observed at around 180 cm -1 which is assigned to the intermolecular stretching mode of vibration. For the complex between HF and dimethyl ether a rotational contour has been observed at about 10 cm -1 .

What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

ChemPhysChem ◽  
2009 ◽  
Vol 10 (8) ◽  
pp. 1181-1186 ◽  
Author(s):  
Thorsten Köddermann ◽  
Koichi Fumino ◽  
Ralf Ludwig ◽  
José N. Canongia Lopes ◽  
Agílio A. H. Pádua
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Force Fields ◽  
Far Infrared ◽  
Dynamics Simulations ◽  
Far Infrared Spectra

Far-infrared spectra of polycrystallineBa2YCu3O9−δ

1987 ◽  
Vol 36 (1) ◽  
pp. 846-849 ◽  
Author(s):  
G. A. Thomas ◽  
H. K. Ng ◽  
A. J. Millis ◽  
R. N. Bhatt ◽  
R. J. Cava ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Far Infrared ◽  
Far Infrared Spectra
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