Citation: Wu Xiaojing, Yu Xuehui, Liu Azuan, Jiang Weiguo, Cheng Longjiu. Study on CuCl₂ in Aqueous Solutions by Density Functional Theory and Raman Spectroscopy[J]. Chemistry, ;2016, 79(8): 754-759. shu

Study on CuCl₂ in Aqueous Solutions by Density Functional Theory and Raman Spectroscopy

1.
1. School of Chemistry and Chemical Engineering, Hefei University of Technology, Hefei 230009;
2.
2. College of Chemistry & Chemical Engineering, Anhui University, HeFei 230601

Received Date: 6 January 2016
Available Online: 24 February 2016
Fund Project:

Density functional theory (DFT) and Raman spectroscopy have been employed in studying on copper chloride solution. The structures have been investigated using B3LYP, information of the clusters in solution is obtained in the kinetic and thermodynamic analysis. The theoretical Raman spectra in the 100~500 cm^-1 is mainly Cu-O stretching vibration peak, the symmetric and asymmetric stretching vibration of O-H is located at 3400~4000 cm^-1. Experimental spectra emerge newly peak in the 200~340 cm^-1, stretching vibration peak of O-H is located in the 2500~4000 cm^-1,with the increase of the solution concentration, stretching vibration peak intensity of O-H decreases gradually and peak shape was changed significantly. A comprehensive conclusion from the theoretical and experimental studies is that the newly peak caused by the vibration of the Cu-O, CuCl₂ present in the aqueous solution can produce the solvation phenomenon, and solvation number decreases with the increase of the solution concentration.
- DFT,
- Configuration of clusters,
- Barrier,
- Raman spectroscopy
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沈阳化工大学材料科学与工程学院沈阳 110142

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Study on CuCl₂ in Aqueous Solutions by Density Functional Theory and Raman Spectroscopy