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Theoretical Study on Cation-Anion Interaction and Vibrational Spectra of 1-allyl-3-methylimidazolium-based Ionic Liquids

Theoretical Study on Cation-Anion Interaction and Vibrational Spectra of 1-allyl-3-methylimidazolium-based Ionic Liquids

Xiaopeng Xuan, Meng Guo, Yuanchao Pei, Yong Zheng

Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1492-9.

PMID: 21349759

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP917956731	1-Allyl-3-methylimidazolium dicyanamide		917956-73-1	Price

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