摘要
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 ion solvation of LiC1, MgC12 and CaC12 in the ethanol solutions bad been investigated by using infrared spectroscopy. The changes of peaks of C-O vibration of ethanol and the blue shifts of the O-H stretch vibration peak of ethanol indicated that metal ions had interacted with ethanol molecules. Moreover the optimized structures and some thermodynamic properties of metal ions had been calculated by quantum chemistry method and solvation free energy of single ion had been calculated by using of Bonn equation. Compared with Gibbs free energy obtained by the quantum chemistry method, a stable ion configuration existed in solution can be obtained, so the phenomena of salvation can be identified.
出处
《化学通报》
CAS
CSCD
北大核心
2010年第3期246-251,共6页
Chemistry
关键词
红外光谱
金属离子
离子溶剂化
量子化学
Infrared spectroscopy, Metal ions, Ion solvation, Quantum chemistry
