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利用红外光谱技术及量子化学方法研究了LiCl、MgCl2和CaCl2在乙醇溶液中的离子溶剂化作用现象。乙醇溶液C—O振动峰的变化及O—H伸缩振动峰发生的蓝移表明,金属离子与乙醇分子发生了相互作用。通过量子化学方法对金属离子的配合物结构进行了优化和热力学计算,并利用波恩方程理论计算出单个离子的溶剂化自由能,对比量子化学方法计算得出的吉布斯自由能,可以得到溶液中离子存在的稳定构型,验证溶液中发生了溶剂化现象。
The phenomenon of ionic solvation of LiCl, MgCl2 and CaCl2 in ethanol solution was studied by means of infrared spectroscopy and quantum chemistry methods. The change of C-O vibration peak and the blue shift of O-H stretching vibration peak in ethanol solution show that the metal ions interact with ethanol molecules. The structure of metal ions was optimized and calculated thermodynamically by quantum chemical method. The solvation free energy of single ions was calculated by Bonn’s equation theory. Comparing the Gibbs free energy calculated by quantum chemistry method, the solution The presence of ions in the stable configuration verifies that solvation occurs in the solution.