Glutamic Acid Cation Based Ionic Liquids: Microwave Synthesis, Characterization, and Theoretical Study

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• 作者：Hua Rong ; Wei Li ; Zhongyuan Chen ; Xinmin Wu
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：February 7, 2008
• 年：2008
• 卷：112
• 期：5
• 页码：1451 - 1455
• 全文大小：200K
• 年卷期：v.112,no.5(February 7, 2008)
• ISSN：1520-5207

文摘

Some new members of amino acid ionic liquids (ILs) with glutamic acid (Glu) cation were studied. GluBF₄,GluCl, GluNO₃, and Glu₂SO₄ were synthesized using the one-step microwave synthesis method, and theirphysicochemical properties, including the IR spectrum, melting point, conductivity, solubility, and thermostability, were investigated in detail experimentally. Systematic theoretical study on the series moleculeswere also performed by quantum chemistry calculation. Geometry optimization on the single molecule wascarried out with the B3LYP/6-311++G** level of theory, and the vibration frequencies of each optimizedmolecule were analyzed at the same level. The binding energies were calculated, and the basis set superpositionerror (BSSE) was corrected by the counterpoise method (CP). A close relation between the experimentalmelting points and the intramolecular interaction was found: the smaller the absolute value of the bidingenergy between ions is, the lower the melting point would be. This conclusion shows the probability ofdesigning ILs with the help of theoretical way in the future exploitation.