Pyrazolium based Ionic Liquids: Crystal Structures and Theoretical Calculations

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Abstract_Book_EurasianBioChem_2018.pdf

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2018-04-27

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Özdemir, Melek
Şahin, Ertan

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Ionic liquids (IL) are ionic, salt-like materials and composed of an organic cation and anion. Different types of anions and cations can be used to modify the chemical and physical properties of the IL. Phosphonium, ammonium, sulfonium, imidazolium, picolinium, pyridinium, pyrrolidinium, thiazolium, oxazolium and pyrazolium cations are widely used cations in the synthesis of ionic liquids, while hexafluorophosphate and tetrafluoroborate are the most prominent anions used in IL synthesis [1]. A series of tunable aryl alkyl ionic liquids (TAAILs) based on 1-aryl-3,5-dimethyl-1H-pyrazoles were synthesized and characterized by Özdemir and Özgün [2]. The crystal structures of two of these ionic salts 1-(4-bromophenyl)- 2,3,5- trimethylpyrazolium tetrafluoroborate (I) and 1-(4-bromophenyl)-2,3,5- trimethylpyrazolium hexafluorophosphate (II) were obtained by X-ray diffraction techniques. The optimized molecular geometries (Figure 1) and 1H/13C NMR chemical shift values were obtained using Gaussian 09 package program. The DFT/B3LYP method together with basis set 6-311+G(d,p) was used to study the molecular structures of ILs. Their 1H NMR and 13C NMR chemical shift values were compared with the calculated results obtained by B3LYP/6- 311G++(2d,2p) in the solvent CDCl3 by applying GIAO approach. It was observed that the calculated geometrical parameters are very compatible with X-ray diffraction results.

Subject Keywords

Ionic liquids, TAAILs, Pyrazolium cations, Crystal structure, DFT

URI

https://www.eurasianbiochem.org/bildiri20taslaklarC4B1/Abstract_Book_EurasianBioChem_2018.pdf
https://hdl.handle.net/11511/77632

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Department of Environmental Engineering, Conference / Seminar

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Citation Formats

M. Özdemir and E. Şahin, “Pyrazolium based Ionic Liquids: Crystal Structures and Theoretical Calculations,” 2018, Accessed: 00, 2021. [Online]. Available: https://www.eurasianbiochem.org/bildiri20taslaklarC4B1/Abstract_Book_EurasianBioChem_2018.pdf.