Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride

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Abstract
Density-functional-based Car−Parrinello molecular dynamics (CPMD) simulations have been performed for the ionic liquid 1,3-dimethylimidazolium chloride, [dmim]Cl, at 438 K. The local structure of the liquid is described in terms of various partial radial distribution functions and anisotropic spatial distributions, which reveal a significant extent of hydrogen bonding. The cation−anion distribution simulated with the BP86 functional is in qualitative agreement with the structural model derived from neutron diffraction data for the liquid, whereas the theoretical cation−cation distribution shows less satisfactory accord. Population analyses indicate noticeable charge transfer from anions to cations, and specific CH···Cl hydrogen bonds are characterized in terms of donor−acceptor interactions between lone pairs on Cl and antibonding σ*CH orbitals.

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