Synthesis, crystal structure, vibrational spectra and theoretical calculation of 1-carboxymethyl-3-methylimidazolium chloride

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• 作者：Xiaopeng Xuan ; Na Wang ; Zaikun Xue
• 关键词：1-Carboxymethyl-3-methylimidazolium chloride ; Density functional theory ; FT&ndash ; IR spectra ; Raman spectra ; X-ray diffraction
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 出版时间：October, 2012
• 年：2012
• 卷：96
• 期：Complete
• 页码：436-443
• 全文大小：713 K

文摘

In this paper, the structure of 1-carboxymethyl-3-methylimidazolium chloride was studied by X-ray diffraction, density functional theory, and FT-IR and Raman spectroscopic techniques for the first time. Title compound crystallizes in the orthorhombic space group Pca2₁ with the cell dimensions a = 13.445 (6) ?, b = 6.382 (3) ?, c = 9.727 (5) ? and V = 834.6 (7) ?³. All the geometrical parameters have been calculated using by B3LYP with 6-311G++(d,p) basis set. Optimized geometries have been compared with the experimental data, and the hydrogen bond and short contact interactions were discussed. The vibrational frequencies, infrared intensities and Raman scattering activities of the title compound were calculated at the same level. The observed bands were assigned based on the theoretical calculations. The scaled vibrational frequencies seem to coincide with the experimental data with acceptable deviations.