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利用密度泛函理论和拉曼光谱对氯化铜溶液第一溶剂化层中的微团簇进行了研究。采用B3LYP方法对溶液中可能存在的团簇构型进行优化,从动力学和热力学方面分析得出溶液中团簇结构信息。理论拉曼光谱在100~500 cm~(-1)主要为Cu—O的伸缩振动峰,3400~4000 cm~(-1)范围内为O—H的对称和不对称伸缩振动。实验光谱在200~340 cm~(-1)出现明显新峰,位于2500~4000 cm-1的O—H伸缩振动峰随着溶液浓度的增加,峰的强度逐渐减小,峰形有明显变化。实验光谱和理论光谱验证和比对,表明溶液的实验光谱中产生的新峰为Cu—O振动,CuCl_2水溶液中产生短程离子相互作用及溶剂化现象,且随着溶液浓度的增加,溶剂化数目减小。
Micro-clusters in the first solvating layer of cupric chloride solution were investigated by means of density functional theory and Raman spectroscopy. The B3LYP method was used to optimize the possible cluster configurations in solution, and the cluster structure information in solution was obtained from kinetics and thermodynamics. The theoretical Raman spectra mainly show the stretching vibration peak of Cu-O at 100 ~ 500 cm ~ (-1) and the symmetric and asymmetric stretching vibration of O-H at 3400 ~ 4000 cm ~ (-1). The experimental spectrum showed a distinct new peak at 200-340 cm -1. The peak of O-H stretching vibration peak at 2500-4000 cm -1 increased with the increase of solution concentration, and the peak intensity was significantly changed . The experimental spectra and theoretical spectra were validated and compared. The results showed that the new peak in the experimental spectra of the solution was Cu-O vibration, short-range ion-interaction and solvation phenomenon in CuCl 2 aqueous solution. With the increase of solution concentration, the number of solvation Decrease