Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride

作者：Buhl M^*; Chaumont A; Schurhammer R; Wipff G

来源：Journal of Physical Chemistry B, 2005, 109(39): 18591-18599.

DOI：10.1021/jp0518299

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 (CHCl)-Cl-... hydrogen bonds are characterized in terms of donor-acceptor interactions between lone pairs on Cl and antibonding sigma*(CH) orbitals.

• 出版日期2005-10-6