Structure of the ambient temperature alkali metal molten salt AlCl3/LiSCN

Abstract

The structure of the ambient temperature alkali metal molten salt system LiSCN/AlCl3 1:1 adduct was investigated by neutron diffraction, which demonstrates that the aluminum atom is surrounded by three chlorine atoms and one nitrogen atom, indicating the existence of the AlCl3NCS− anion, in which the NCS− coordinates to the Al center through nitrogen. Molecular orbital calculations using ab initio methods are also performed to study the optimized structures of the AlCl3NCS− and its isomer, AlCl3SCN−. The results are consistent with the neutron diffraction data and indicate that AlCl3NCS− is the major anionic complex in the 1:1 LiSCN/AlCl3 adduct.

Structure and Solvation in Ionic Liquids

“…Ionic liquids have also been examined, namely, AlCl 3 – N -butylpyridinium chloride, AlCl 3 /1-ethyl-3-methylimidazolium chloride ([C 2 mim]Cl), HCl/1-ethyl-3-methylimidazolium chloride Cl, , and AlCl 3 /LiSCN mixtures. In these cases, X-ray and neutron scattering provided information about the specific interactions between the anions and cations; however, little data about the long-range correlation beyond the first coordination sphere is described.…”

Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations

“…Although some experimentally derived structural information of ionic liquids and molten salts has been obtained using X-ray and neutron scattering techniques, this data is much less extensive than the theoretical data currently available . Neutron diffraction experiments have been previously employed in the investigation of the liquid structure of molten salts , and binary ionic liquids. – In the case of ionic liquid studies, a range of 1,3-dimethylimidazolium ([dmim] + ) salts have been investigated by these methods, including 1,3-dimethylimidazolium chloride ([dmim]Cl), 1,3-dimethylimidazolium hexafluorophosphate ([dmim][PF 6 ]), and 1,3-dimethylimidazolium bis{(trifluoromethyl)sulfonyl}imide ([dmim][NTf 2 ]) . In each instance, comparison of deuteriated and protiated liquids enabled a comprehensive picture of the cation−cation and anion−cation interactions to be described.…”

Structure of Ionic Liquid−Benzene Mixtures

“…A number of simulations have been published concerning the structure of ionic liquids . Experimentally, both X-ray diffraction and neutron diffraction have been used. − In addition, the dynamics of a range of ionic liquids has been studied, which also gives some indication regarding ion−ion interactions …”