title: Theoretical study on cation-anion interaction and vibrational spectra of 1-allyl-3-methylimidazolium-based ionic liquids.
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.
authors.affiliation: Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Department of Chemistry, Henan Normal University, Xinxiang 453007, China. xpxuan@henannu.edu.cn
authors.forename: Xiaopeng
authors.initials: X
authors.lastname: Xuan
authors.forename: Meng
authors.initials: M
authors.lastname: Guo
authors.forename: Yuanchao
authors.initials: Y
authors.lastname: Pei
authors.forename: Yong
authors.initials: Y
authors.lastname: Zheng
mesh_terms: D000498:Allyl Compounds / Q000737:chemistry*; D000838:Anions / Q000737:chemistry*; D002412:Cations / Q000737:chemistry*; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration; D014783:Viscosity
chemical_list: C544334:1-allyl-3-methylimidazolium; D000498:Allyl Compounds; D000838:Anions; D002412:Cations; D007093:Imidazoles; D052578:Ionic Liquids