Hardacre Neutron Diffraction

Figure 2.8 (See color insert following page 414.) Probability densities determined by empirical potential structure refinement from neutron diffraction studies of [CjCiIm][Pp5] containing 33 mol% benzene. Densities are for (a) [PF ]", (b) benzene, and (c) [CjCjIm]+ around a central cation. Surfaces are drawn to encompass the top 25% of ions within 8 A for the anion and benzene and 10 A for the cation. (From Dee-tlefs, M., Hardacre, C., Nieuwenhuyzen, M., Sheppard, O., and Soper, A. K., /. Phys. Chem. B, 109, 1593-1598,2005. With permission.)...

Hardacre, C., Holbrey, J.D., JaneMcMath, S.E., Bowro, D.T., and Soper, A.K. Structure of molten 1,3-dimethylimidazolum chloride using neutron diffraction. J. Chem Phys.,... 

More recently, Hardacre and colleagues have studied a range of ILs using a variety of techniques. Besides the pure IL structure, these authors were also interested in determining the interaction of solutes with the components of the ILs. They studied a series of 1,3-dimethylimidazolium (Dmim) salts via neutron diffraction [96, 118, 119]. The rationale behind using the symmetric rather than the unsym-metric imidazolium salts (which are typically used in ILs) was to simplify data analysis. Indeed the authors showed that, despite the different melting points, useful information can be extracted from the neutron data. 

In COlL-1, all of the main aspects of the liquid-state structure of room-temperature ionic liquids were already laid out in contributions by several groups, although sometimes still in an incipient way. Hardacre and co-workers reported neutron diffraction studies of short-chain dialkylimidazolium ionic liquids, perfectly illustrating the charge ordering and n-interactions [17]. They also used different spectroscopic and simulation methods to study how the solvation of aromatic and polar molecules (benzene and ethanenitrile, respectively) in the ionic liquids modifies the structure of the media [46] and the balance between the different terms in the interactions coulombic, van der Waals (dispersive), hydrogen bonds and multipolar. 

Hardacre C, Holbrey JD, McMath SEJ, Bowron DT, Soper AK (2003) Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction. J Chem Phys 118 273-279... 

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