高等学校化学学报2011，Vol.32Issue(4)：927-933,7.
缬氨酸阳离子型离子液体的实验与理论研究
Experimental and Theoretical Studies on Valine Cation Based Ionic Liquids
摘要
Abstract
Six new amino acid ionic liquids(ILs) derived from valine(Val) were studied using both experimental and theoretical methods. First, the Val fluoborate (ValBF4 ), Val hydrochloride (ValCl), Val nitrate ( ValNO3 ), paratoluenesulfonic acid Val salt ( ValTsO ), Val sulfate ( Val2SO4 ), and Val phosphate ( Val3 PO4 ) were synthesized with one-step microwave synthesis method, and their physicochemical properties,including the IR spectra, melting points, thermostability and optical rotation were studied experimentally. It was found that ValBF4 and ValPO4 have potential in further application for their low melting points (less than 100 ℃ ). Using the combination of n-heptane and thiophene as model gasoline, the physical desulfurization effect of ValNO3 was investigated. Quantum chemistry calculations were also performed and the theoretical results were used as the supplementation or explanation for experimental study. Geometry optimizations on the single molecules of the Val complexes in gas phase were performed with DFT B3LYP/6-311 + + G* method,and the vibration frequencies of each optimized molecule were analyzed at the same level method. The binding energies between ions were calculated and the natural bond analysis was also performed. It was found that the combination of experimental and theoretical methods can help us to explore such kind of system more deeply and can provide some new idea for further design of amino acid ionic liquids.关键词
缬氨酸/离子液体/微波合成/脱硫/密度泛函理论Key words
Valinc/ Ionic liquid/ Microwave synthesis/ Desulfurization/ Density functional theory分类
化学化工引用本文复制引用
佟拉嘎,李巍,荣华,王慧敏,颉维..缬氨酸阳离子型离子液体的实验与理论研究[J].高等学校化学学报,2011,32(4):927-933,7.基金项目
北京市优秀人才培养资助D类项目(批准号:PHR201008349)资助. （批准号:PHR201008349）
