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.

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.

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

scholarly journals Evidence of the CH⋯O HydrogenBonding in Imidazolium-Based Ionic Liquids from Far-Infrared Spectroscopy Measurements and DFT Calculations

2021 ◽  
Vol 22 (11) ◽  
pp. 6155
Author(s):  
Oriele Palumbo ◽  
Adriano Cimini ◽  
Francesco Trequattrini ◽  
Jean-Blaise Brubach ◽  
Pascale Roy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Computational Study ◽  
Far Infrared ◽  
Intermolecular Forces ◽  
Complete Agreement ◽  
Far Infrared Spectroscopy ◽  
Absorption Bands

Knowledge of all the intermolecular forces occurring in ionic liquids (ILs) is essential to master their properties. Aiming at investigating the weaker hydrogen bonding in aprotic liquids, the present work combined computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The DFT calculations of the ionic couples, using the wB97X-D functional and considering both the empirical dispersion corrections and the presence of a polar solvent, show that, for all samples, the lowest energy configurations of the ion pair present H atoms, directly bound to C atoms of the cation and close to O atoms of the anion, capable of creating moderate to weak hydrogen bonding with anions. For the liquids containing anions of higher bonding ability, the absorption curves generated from the calculated vibrational frequencies and intensities show absorption bands between 100 and 125 cm−1 corresponding to the stretching of the hydrogen bond. These indications are in complete agreement with the presently reported temperature dependence of the far-infrared spectrum, where the stretching modes of the hydrogen bonding are detected only for samples presenting a moderate interaction and become particularly prominent at low temperatures. Moreover, from the analysis of the infrared spectra, the occurrence of various phase transitions as a function of temperature was detected, and the difference in the average energy between the H-bonded and the dispersion-governed molecular configurations was evaluated.

scholarly journals Protic ionic liquids with primary alkylamine-derived cations: the dominance of hydrogen bonding on observed physicochemical properties

RSC Advances ◽  
2018 ◽  
Vol 8 (18) ◽  
pp. 9790-9794 ◽  
Author(s):  
Mahfuzul Hoque ◽  
Morgan L. Thomas ◽  
Muhammed Shah Miran ◽  
Mio Akiyama ◽  
Mayeesha Marium ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Physicochemical Properties ◽  
Protic Ionic Liquids ◽  
Physicochemical Features

The dominance of hydrogen bonds (networking) over the physicochemical features of primary alkylamine-PILs based on an amide acid.

Analysis of memory and nonadditivity effects on the far infrared spectra of HCl in rare gas liquids

1992 ◽  
Vol 54 (1-3) ◽  
pp. 67-72 ◽  
Author(s):  
A. Medina ◽  
A.Calvo Hernández ◽  
S. Velasco
Keyword(s):  
Infrared Spectra ◽  
Far Infrared ◽  
Rare Gas ◽  
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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