201. Theoretical study on cation–anion interaction and vibrational spectra of 1-allyl-3-methylimidazolium-based ionic liquids
- Author
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Xuan, Xiaopeng, Guo, Meng, Pei, Yuanchao, and Zheng, Yong
- Subjects
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IONIC liquids , *ION-ion collisions , *VIBRATIONAL spectra , *IMIDAZOLES , *CATIONS , *ANIONS , *DENSITY functionals , *FOURIER transform infrared spectroscopy , *HYDROGEN bonding - Abstract
Abstract: In order to deepen the understanding of the cation–anion interaction in ionic liquids, the structures of cation, anions, and cation–anion ion-pairs of 1-allyl-3-methylimidazolium-based ionic liquids are optimized using density functional theory (DFT), and their most stable geometries are discussed. The structural parameters, hydrogen bonds and interaction energies of 1-allyl-3-methylimidazolium dicyanamide ([Amim]DCA), 1-allyl-3-methylimidazolium chloride ([Amim]Cl), 1-allyl-3-methylimidazolium formate ([Amim]FmO) and 1-allyl-3-methylimidazolium acetate ([Amim]AcO) ion pairs are studied. The vibrational frequencies of [Amim]DCA and [Amim]Cl have been calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. [Copyright &y& Elsevier]
- Published
- 2011
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