Related Experiment Video
Updated: Feb 26, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic
Hassan Khakan1, Saeid Yeganegi1
1Department of Physical Chemistry, University of Mazandaran , Babolsar 47415, Iran.
Abstract:
In the present study, the structure and dynamics of three dicationic ionic liquids (DILs) with a functional amide group in the imidazolium ring with bis(trifluoromethanesulfonyl)imide, [TFSI]- anion has been studied by molecular dynamics (MD) simulations. Densities, radial distribution functions (RDFs), combined distribution functions (CDFs), spatial distribution functions, mean-square displacements (MSD), and self-diffusivities for the ions have been calculated from the MD simulations. The calculated densities for [C4(amim)2][TFSI]2 at different temperatures agreed well with the experimental values. The calculated RDFs and CDFs show that the anions are well organized around the amide group and imidazolium rings and the favorite sites of interaction of the [TFSI]- ion are the hydrogen atoms of the amide group and hydrogen atoms of the imidazolium ring of the cation. The calculated MSDs indicated that the diffusion coefficients of the studied DILs are 1 order of magnitude smaller than those of DILs with a comparable molar mass.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
11:04Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
Related Concept Videos
03:13Intermolecular Forces
01:25Basicity of Heterocyclic Aromatic Amines
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
01:29Preparation of Amides
The DCC-promoted synthesis of amides begins with the protonation of DCC by carboxylic acid. The protonation makes it a better acceptor. Next, the addition of carboxylate to the protonated carbodiimide gives a reactive acylating agent.
Subsequently, the amine acts as a nucleophile that attacks the acylating agent to form a tetrahedral intermediate. In the...