Laboratoire Thermodynamique et Interactions Moléculaires, Clermont Université, Université Blaise Pascal, BP 80026, 63171 Aubiere, France.
J Phys Chem B. 2011 Apr 14;115(14):3942-8. doi: 10.1021/jp1108174. Epub 2011 Mar 10.
The incorporation of ester functions in the side chains in 1-alkyl-3-methylimidazolium cations seems to increase the biodegradability of these ionic liquids. We study here how the presence of ester functional groups affects the liquid-state structure (namely, the microphase segregation between polar and nonpolar domains in these ionic liquids) and the way in which the solvation of gases can be understood in these solvents. We use molecular simulation to study the structure of the ionic liquids 3-methyl-1-(pentoxycarbonylmethyl)imidazolium octylsulfate, [C(1)COOC(5)C(1)im][C(8)SO(4)]; and 3-methyl-1-(pentoxycarbonylmethyl)imidazolium bis(trifluoromethylsulfonyl)imide, [C(1)COOC(5)C(1)im][NTf(2)] in the liquid phase and to assess the molecular mechanisms of solvation of carbon dioxide and ethane. The presence of ester functions influences the relative size of the polar and nonpolar domains in the ionic liquids, but does not significantly affect the solvation of gases.
在 1-烷基-3-甲基咪唑阳离子的侧链中引入酯官能团似乎可以提高这些离子液体的生物降解性。我们在这里研究酯官能团的存在如何影响液态结构（即这些离子液体中极性和非极性域之间的微相分离）以及如何理解这些溶剂中气体的溶剂化。我们使用分子模拟研究了离子液体 3-甲基-1-（戊氧羰基甲基）咪唑鎓辛基硫酸盐，[C(1)COOC(5)C(1)im][C(8)SO(4)]；和 3-甲基-1-（戊氧羰基甲基）咪唑鎓双（三氟甲基磺酰基）亚胺，[C(1)COOC(5)C(1)im][NTf(2)]在液相中的结构，并评估了二氧化碳和乙烷的溶剂化的分子机制。酯官能团的存在会影响离子液体中极性和非极性域的相对大小，但对气体的溶剂化影响不大。
