Low-Frequency Vibrational Modes of Protic Molten Salts and Ionic Liquids: Detecting and Quantifying Hydrogen Bonds

2012 ◽  
Vol 51 (25) ◽  
pp. 6236-6240 ◽  
Author(s):  
Koichi Fumino ◽  
Elena Reichert ◽  
Kai Wittler ◽  
Rolf Hempelmann ◽  
Ralf Ludwig
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Molten Salts ◽  
Low Frequency ◽  
Vibrational Modes

Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity

2015 ◽  
Vol 17 (6) ◽  
pp. 4625-4633 ◽  
Author(s):  
Anurag Prakash Sunda ◽  
Anirban Mondal ◽  
Sundaram Balasubramanian
Keyword(s):  
Electrical Conductivity ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Low Frequency ◽  
Atomistic Simulations ◽  
Steric Effects ◽  
Vibrational Modes ◽  
Protic Ionic Liquids ◽  
Varying Length ◽  
Alkyl Tail

Structural correlations and signature of cation–anion hydrogen bonding in ammonium triflate protic ionic liquids at varying length of the alkyl tail.

Sub-THz specific relaxation times of hydrogen bond oscillations in E.coli thioredoxin. Molecular dynamics and statistical analysis

2014 ◽  
Vol 171 ◽  
pp. 179-193 ◽  
Author(s):  
Tatiana Globus ◽  
Igor Sizov ◽  
Boris Gelmont
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Relaxation Time ◽  
Hydrogen Bonds ◽  
Spectral Resolution ◽  
Relaxation Times ◽  
Low Frequency ◽  
Thz Spectroscopy ◽  
Vibrational Modes ◽  
Covalent Bonds

Hydrogen bonds (H-bonds) in biological macromolecules are important for the molecular structure and functions. Since interactions via hydrogen bonds are weaker than covalent bonds, it can be expected that atomic movements involving H-bonds have low frequency vibrational modes. Sub-Terahertz (sub-THz) vibrational spectroscopy that combines measurements with molecular dynamics (MD) computational prediction has been demonstrated as a promising approach for biological molecule characterization. Multiple resonance absorption lines have been reported. The knowledge of relaxation times of atomic oscillations is critical for the successful application of THz spectroscopy for hydrogen bond characterization. The purpose of this work is to use atomic oscillations in the 0.35–0.7 THz range, found from molecular dynamic (MD) simulations of E.coli thioredoxin (2TRX), to study relaxation dynamics of two intra-molecular H-bonds, O⋯H–N and O⋯H–C. Two different complimentary techniques are used in this study, one is the analysis of the statistical distribution of relaxation time and dissipation factor values relevant to low frequency oscillations, and the second is the analysis of the autocorrelation function of low frequency quasi-periodic movements. By studying hydrogen bond atomic displacements, it was found that the atoms are involved in a number of collective oscillations, which are characterized by different relaxation time scales ranging from 2–3 ps to more than 150 ps. The existence of long lasting relaxation processes opens the possibility to directly observe and study H-bond vibrational modes in sub-THz absorption spectra of bio-molecules if measured with an appropriate spectral resolution. The results of measurements using a recently developed frequency domain spectroscopic sensor with a spectral resolution of 1 GHz confirm the MD analysis.

Light Scattering from Glass-forming Molten Salts

2002 ◽  
Vol 57 (1-2) ◽  
pp. 65-70 ◽  
Author(s):  
A. G. Kalampounias ◽  
G. N. Papatheodorou ◽  
S. N. Yannopoulos
Keyword(s):  
Glass Transition ◽  
Light Scattering ◽  
Raman Scattering ◽  
Molten Salts ◽  
Low Frequency ◽  
Vibrational Modes ◽  
Halide Salt ◽  
Glass Forming ◽  
Salt Mixtures ◽  
Experimental Findings

Raman scattering has been employed to study the temperature and polarization dependence of the vibrational modes for the glass-forming halide salt mixtures xZnCl2-(1-x)AlCl3, with x = 0.8 and 0.6. The analysis has shown that the vibrational modes of the mixtures arise from a contribution of the vibrational modes of the pure components salts. Emphasis has also been given to the low-frequency modes (3 - 80 cm-1), and particular points related to the glass transition phenomenology are discussed in view of the experimental findings.

Low Frequency Vibrational Modes of Room Temperature Ionic Liquids

2011 ◽  
Vol 115 (8) ◽  
pp. 1874-1880 ◽  
Author(s):  
S. S. Sarangi ◽  
S. K. Reddy ◽  
S. Balasubramanian
Keyword(s):  
Ionic Liquids ◽  
Room Temperature ◽  
Low Frequency ◽  
Room Temperature Ionic Liquids ◽  
Vibrational Modes

Design of carboxylate-based ionic liquids (ILs) containing OH and CF3 groups; influence of intramolecular hydrogen bonds and inductive effect on the binding energy between the cation and anion of ILs, a DFT study

2021 ◽  
Vol 45 (10) ◽  
pp. 4710-4723
Author(s):  
Sepideh Kalhor ◽  
Alireza Fattahi
Keyword(s):  
Ionic Liquids ◽  
Binding Energy ◽  
Hydrogen Bonds ◽  
Molten Salts ◽  
Room Temperature ◽  
Inductive Effect ◽  
Intramolecular Hydrogen Bonds ◽  
Scientific Debate ◽  
The Subject ◽  
Intramolecular Hydrogen

Ionic liquids, which are widely known as room temperature molten salts, have been the subject of much scientific debate for more than a decade.

Light Scattering from Glass-forming Molten Salts

2002 ◽  
Vol 57 (9-10) ◽  
pp. 65-70
Author(s):  
A. G. Kalampounias ◽  
G. N. Papatheodorou ◽  
S. N. Yannopoulos
Keyword(s):  
Glass Transition ◽  
Light Scattering ◽  
Raman Scattering ◽  
Molten Salts ◽  
Low Frequency ◽  
Vibrational Modes ◽  
Halide Salt ◽  
Glass Forming ◽  
Salt Mixtures ◽  
Experimental Findings

Raman scattering has been employed to study the temperature and polarization dependence of the vibrational modes for the glass-forming halide salt mixtures xZnCl2-(1 - x)AlCl3, with x = 0.8 and 0.6. The analysis has shown that the vibrational modes of the mixtures arise from a contribution of the vibrational modes of the pure components salts. Emphasis has also been given to the low-frequency modes (3 - 80 cm-1), and particular points related to the glass transition phenomenology are discussed in view of the experimental findings.

scholarly journals Low frequency vibrational modes of oxygenated myoglobin, hemoglobins, and modified derivatives.

1994 ◽  
Vol 269 (49) ◽  
pp. 31047-31050
Author(s):  
S Jeyarajah ◽  
L M Proniewicz ◽  
H Bronder ◽  
J R Kincaid
Keyword(s):  
Low Frequency ◽  
Vibrational Modes

scholarly journals Moduli and modes in the Mikado model

Soft Matter ◽  
2021 ◽  
Author(s):  
Brian Tighe ◽  
Karsten Baumgarten
Keyword(s):  
Shear Modulus ◽  
Mechanical Model ◽  
Low Frequency ◽  
Vibrational Modes ◽  
Prior Work ◽  
Fiber Networks ◽  
Elastic Shear Modulus ◽  
Flexible Fiber ◽  
Elastic Shear

We determine how low frequency vibrational modes control the elastic shear modulus of Mikado networks, a minimal mechanical model for semi-flexible fiber networks. From prior work it is known that...

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