The effects of the position of the ether oxygen atom in pyrrolidinium-based room temperature ionic liquids on their physicochemical properties

Abstract

<p>A joint computational and experimental approach uncovered that the position effect of the ether oxygen atom in pyrrolidinium-based room temperature ionic liquids on the physicochemical properties.</p>

Electrodeposition of Metals and Preparation of Metal Nanoparticles in Nonaqueous Electrolytes and Their Application to Energy Devices

“…69 We prepared various ether-functionalized pyrrolidinium-based RTILs and carefully analyzed them by comparing their physicochemical properties with those obtained by Ab initio quantum mechanics calculations and molecular dynamics (MD) simulations. 70,71 The results confirmed that the introduction of ether oxygen atoms at a position close to the pyrrolidinium ring yields RTILs with low viscosities (Fig. 5).…”

Ether functionalisation, ion conformation and the optimisation of macroscopic properties in ionic liquids

“…67 The coiling depends on the length of the side chain, an all-trans conformation was reported for pyrrolidinium cations with only one methylene spacer between ammonium centre and ether oxygen. 77 Cations with ether side chains adopt a more spherical shape, reducing the hydrodynamic radius r h which reduces D (through the Stokes-Einstein relation D B r h…”

Ether‐Functionalized Pyrrolidinium‐Based Room Temperature Ionic Liquids: Physicochemical Properties, Molecular Dynamics, and the Lithium Ion Coordination Environment

“…For example, in the case of ammonium cations, it has been reported that the physicochemical properties of RTILs change depending on how the two ether oxygen species are introduced [17] . In pyrrolidinium‐based RTILs, many RTILs containing ether oxygen atoms have been reported, and their resulting physicochemical properties based on the introduction of ether oxygen atoms into the side chains have been investigated using both experimental and computational approaches [16,18–23] . However, few systematic studies have been carried out into the effects of the oxygen atom position on the physicochemical properties of these RTILs [20–22] .…”

“…In pyrrolidinium‐based RTILs, many RTILs containing ether oxygen atoms have been reported, and their resulting physicochemical properties based on the introduction of ether oxygen atoms into the side chains have been investigated using both experimental and computational approaches [16,18–23] . However, few systematic studies have been carried out into the effects of the oxygen atom position on the physicochemical properties of these RTILs [20–22] . In this context, our group recently clarified the correlation between the physicochemical properties and the number of methylene groups between the ether oxygen atom in the side chain and the nitrogen atom in the pyrrolidinium ring by a combination of experiments and molecular dynamics (MD) simulations [22] .…”

“…However, few systematic studies have been carried out into the effects of the oxygen atom position on the physicochemical properties of these RTILs [20–22] . In this context, our group recently clarified the correlation between the physicochemical properties and the number of methylene groups between the ether oxygen atom in the side chain and the nitrogen atom in the pyrrolidinium ring by a combination of experiments and molecular dynamics (MD) simulations [22] . We also reported that heterogeneous ion distribution caused by the introduction of ether oxygen atoms into the side chains leads to good transport properties.…”