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Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1‐Ethyl‐3‐methylimidazolium Thiocyanate
Author(s) -
Pensado Alfonso S.,
Brehm Martin,
Thar Jens,
Seitsonen Ari P.,
Kirchner Barbara
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100917
Subject(s) - ionic liquid , dispersion (optics) , thiocyanate , chemistry , molecular dynamics , hydrogen bond , ionic bonding , chemical physics , computational chemistry , density functional theory , london dispersion force , ion , inorganic chemistry , molecule , organic chemistry , physics , optics , van der waals force , catalysis
We present a comprehensive density functional study, using the Perdew–Burke–Ernzerhof (PBE) functional, to elucidate the effect of including or neglecting the dispersion correction on the structure and dynamics of the ionic liquid 1‐ethyl‐3‐methylimidazolium thiocyanate. We have investigated the structure of the liquid phase and observed that specific interactions between the anions and cations of the ionic liquid were not accurately represented if the dispersion was neglected. The dynamics of the system is more accurately described if the dispersion correction is taken into account and its omission also leads to an incorrect representation of the hydrogen‐bonding dynamics. Finally, the power spectrum is predicted and in good agreement with experimental results. Thus, we conclude that it is possible to represent the structure and dynamics of systems containing ionic liquids accurately using ab initio molecular dynamics and a correction for dispersion.