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Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

Katharina Wendler, Martin Brehm, Friedrich Malberg, Barbara Kirchner, Luigi Delle Site

J Chem Theory Comput. 2012 May 8;8(5):1570-9.

PMID: 26593650

Abstract:

Power spectra of several imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, 1-ethyl-3-methylimidazolium dicyanamide 5, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium thiocyanate, and 1-butyl-3-methylimidazolium dicyanamide, are presented based on ab initio molecular dynamics simulations. They provide an alternative tool of analysis of several electronic structure-based properties, in particular, those related to the strength of hydrogen bonding in liquids. Moreover, they can be employed to interpret experimental IR or Raman spectra, avoiding the additional calculations required for theoretical IR or Raman spectra. The obtained power spectra are shown to be in good agreement with experimental spectra, and electronic structure properties related to them are analyzed. Further, there are indications for a locality of the power spectra on a relatively short time scale of ≈10 ps or system size of about 8 ion pairs as already speculated in previous work.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP331717636	1-Ethyl-3-methylimidazolium thiocyanate		331717-63-6	Price

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