Solvate ionic liquids based on lithium bis(trifluoromethanesulfonyl)imide-glyme systems: coordination in MD simulations with scaled charges was written by Thum, Andreas;Heuer, Andreas;Shimizu, Karina;Canongia Lopes, Jose Nuno. And the article was included in Physical Chemistry Chemical Physics in 2020.Safety of 2,5,8,11-Tetraoxadodecane This article mentions the following:
Equimolar mixtures of lithium bis(trifluoromethanesulfonyl)imide (Li[NTf2]) with triglyme or tetraglyme (small oligoethers) are regarded as a new class of ionic liquids, the so-called solvate ionic liquids In these mixtures, the glyme mols. wrap around the lithium ions forming crown-ether like [Li(glyme)1]+ complex cations. New mol. dynamics (MD) simulations suggest that the lithium-glyme coordination is stronger than that predicted in a former MD study, whereas lithium-NTf2 connections are weaker. The differences between the present and the previous study arise from different starting conditions. Both studies employed charges scaled by a factor of 0.8. As shown by the comparison of MD simulations with and without reduced charges to experiments, charge scaling is necessary in order to obtain data close to exptl. results. In the experiment, the researchers used many compounds, for example, 2,5,8,11-Tetraoxadodecane (cas: 112-49-2Safety of 2,5,8,11-Tetraoxadodecane).
2,5,8,11-Tetraoxadodecane (cas: 112-49-2) belongs to ethers. Ethers are good solvents partly because they are not very reactive. Most ethers can be cleaved, however, by hydrobromic acid (HBr) to give alkyl bromides or by hydroiodic acid (HI) to give alkyl iodides. Ethers feature bent C–O–C linkages. In dimethyl ether, the bond angle is 111° and C–O distances are 141 pm. The barrier to rotation about the C–O bonds is low. The bonding of oxygen in ethers, alcohols, and water is similar. In the language of valence bond theory, the hybridization at oxygen is sp3.Safety of 2,5,8,11-Tetraoxadodecane
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem