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Vol. 25 No. 6 (2013): Vol 25 Issue 6

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Structure and Spectral Studies of N-Ethyl Pyridinium Bromide Ionic Liquids: DFT and ab initio Study

https://doi.org/10.14233/ajchem.2013.13600
Yansheng Zheng
Lushan College of Guangxi University of Technology, Luzhou 545616, Guangxi Province, P.R. China ; Department of Biological and Chemical Engineering, Guangxi University of Technology, Liuzhou 545006, Guangxi Province, P.R. China
Zhihao Zhuo
Department of Biological and Chemical Engineering, Guangxi University of Technology, Liuzhou 545006, Guangxi Province, P.R. China
Yi He
Department of Biological and Chemical Engineering, Guangxi University of Technology, Liuzhou 545006, Guangxi Province, P.R. China
Qian Mo
Department of Biological and Chemical Engineering, Guangxi University of Technology, Liuzhou 545006, Guangxi Province, P.R. China

Corresponding Author(s) : Yansheng Zheng

zhyansh88@163.com

Asian Journal of Chemistry, Vol. 25 No. 6 (2013): Vol 25 Issue 6

Abstract

Ionic liquids, due to their unique properties and solvent capabilities, have aroused wide concern and much potential utility value investigation have been carried out. In this article, the constitutive property and spectroscopy have been calculated by density function theory B3LYP, B3PW91 and (ab initio) HF at 6-31G+(d,p) and 6-311G+(d,p) level for the ionic liquid N-ethyl pyridinium bromide ([EPy]Br). The assignment of atomic charge and the IR spectra have been respectively obtained by natural bond orbital analysis and vibration analysis. Compared experimental IR frequency and calculated. And then this paper sumed up and analyzed vibration frequencies. The results show that some charges have transferred between the anion and cation and IR characteristic spectrum of theoretical calculation is consistent with experimental result for the B3PW91 and HF methods using the 6-311G+(d,p).

Keywords

Ionic liquids N-Ethyl pyridinium bromide ab initio Density function theory
Zheng, Y., Zhuo, Z., He, Y., & Mo, Q. (2013). Structure and Spectral Studies of N-Ethyl Pyridinium Bromide Ionic Liquids: DFT and ab initio Study. Asian Journal of Chemistry, 25(6), 3233–3236. https://doi.org/10.14233/ajchem.2013.13600
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