Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems

2014 ◽  
Vol 16 (22) ◽  
pp. 10999-11009 ◽  
Author(s):  
Michael Schmollngruber ◽  
Christian Schröder ◽  
Othmar Steinhauser
Keyword(s):  
Ionic Liquids ◽  
Continuum Model ◽  
Computational Analysis ◽  
Solvation Dynamics ◽  
Dielectric Spectra ◽  
Reaction Field ◽  
Static Conductivity ◽  
Coumarin 153

Using the reaction field continuum model the dielectric spectra of three selected ionic liquids were converted to the solvation dynamics of coumarin 153. It is shown in detail that the inclusion of the static conductivity in this model is essential.

scholarly journals Solvation dynamics of coumarin 153 in mixtures of carbon dioxide and room temperature ionic liquids

2011 ◽  
Vol 513 (1-3) ◽  
pp. 53-58 ◽  
Author(s):  
Yoshifumi Kimura ◽  
Akira Kobayashi ◽  
Masashi Demizu ◽  
Masahide Terazima
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquids ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids ◽  
Solvation Dynamics ◽  
Coumarin 153

Fluorescence response of a dipolar organic solute in a dicationic ionic liquid (IL): is the behavior of dicationic IL different from that of usual monocationic IL?

2014 ◽  
Vol 16 (25) ◽  
pp. 12918-12928 ◽  
Author(s):  
Prabhat Kumar Sahu ◽  
Sudhir Kumar Das ◽  
Moloy Sarkar
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Solvation Dynamics ◽  
Fluorescence Response ◽  
Coumarin 153 ◽  
Organic Solute ◽  
Dicationic Ionic Liquid ◽  
First Time

The solvation dynamics of coumarin 153 are compared in di and in mono-cationic-based ionic liquids for the first time.

scholarly journals Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids

2006 ◽  
Vol 110 (22) ◽  
pp. 7028-7034 ◽  
Author(s):  
Bernhard Lang ◽  
Gonzalo Angulo ◽  
Eric Vauthey
Keyword(s):  
Ionic Liquids ◽  
Solvation Dynamics ◽  
Coumarin 153

Solvation Dynamics and Rotation of Coumarin 153 in Alkylphosphonium Ionic Liquids

2004 ◽  
Vol 108 (18) ◽  
pp. 5771-5777 ◽  
Author(s):  
N. Ito ◽  
S. Arzhantsev ◽  
M. Heitz ◽  
M. Maroncelli
Keyword(s):  
Ionic Liquids ◽  
Solvation Dynamics ◽  
Coumarin 153

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17–42) amyloid fibrils

2021 ◽  
Vol 23 (11) ◽  
pp. 6695-6709
Author(s):  
D. Gobbo ◽  
A. Cavalli ◽  
P. Ballone ◽  
A. Benedetto
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Liquid Water ◽  
Computational Analysis ◽  
Amyloid Fibrils ◽  
Aβ Peptides ◽  
Structure And Stability ◽  
Water Solutions ◽  
Kinetics Of

Tight coordination of peptides by organic anions driven by hydrogen bonding affects the fibrillation kinetics of Aβ peptides in ionic liquid/water solutions.

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