Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid

A conformational study on the 1‐butyl‐3‐methylimidazolium chloride (bmimCl) is presented to test the influence of the conformers in the estimation of physicochemical properties. Twenty starting structures were proposed, and 12 different conformers were obtained after geometry optimization at DFT (BV...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2013-03, Vol.113 (6), p.852-858
Main Authors: del Olmo, Lourdes, López, Rafael, García de la Vega, José M.
Format: Article
Language:English
Subjects:
Chemistry
COSMO-RS
DFT calculations
ionic liquids
Physical chemistry
Quantum physics
thermodynamic properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A conformational study on the 1‐butyl‐3‐methylimidazolium chloride (bmimCl) is presented to test the influence of the conformers in the estimation of physicochemical properties. Twenty starting structures were proposed, and 12 different conformers were obtained after geometry optimization at DFT (BVP86/TZVP/DGA1) level. COnductor‐like Screening MOdel (COSMO) methodology was applied to estimate their properties in the liquid phase. Sigma‐profiles and sigma‐potentials were computed for the conformers that are most ionic, least ionic, and energetically most stable. COSMO‐Real Solvents method was used to test predictions of boiling point, density, and viscosity for these individual conformers and for a statistical mixture of conformers. © 2012 Wiley Periodicals, Inc. Ionic liquids (ILs) are of great interest as green solvents and may display very different properties depending on their molecular structure. Density functional theory in combination with COSMO‐RS calculations are used in this article to study the influence of conformers in the estimation of physicochemical properties of the 1‐butyl‐3‐methylimidazolium IL.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.24177