Synthesis, crystal structure, vibrational spectra and theoretical calculation of 1-carboxymethyl-3-methylimidazolium chloride.
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 Pca2(1) with the cell dimensions a=13.445 (6) Å, b=6.382 (3) Å, c=9.727 (5) Å and V=834.6 (7) Å(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.
School of Chemical and Environmental Sciences, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, Xinxiang 453007, People's Republic of China. xpxuan@henannu.edu.cn
Xiaopeng
X
Xuan
Na
N
Wang
Zaikun
Z
Xue
D000085:Acetates / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
D000085:Acetates; D007093:Imidazoles