Diethylamine-based ionic liquids: quantum chemical calculations and experiment
- 作者: Shmukler L.1, Fedorova I.1, Gruzdev M.1, Fadeeva Y.1, Safonova L.1
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隶属关系:
- G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
- 期: 卷 68, 编号 11 (2019)
- 页面: 2009-2019
- 栏目: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/243521
- DOI: https://doi.org/10.1007/s11172-019-2660-7
- ID: 243521
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详细
The structural and energetic characteristics of the compounds formed by the reaction of diethylamine (DEA) with protic acids (sulfuric (H2SO4), methanesulfonic (MsOH), trifluoromethanesulfonic (TfOH), and para-toluenesulfonic (TsOH)) were examined using quantum chemical computations (B3LYP-GD3/6-31++G(d,p)). The strength of the hydrogen bonds in the ion pairs formed was quantitatively estimated by the QTAIM theory and NBO analysis. The results of the quantum chemical computations and the obtained thermal (phase transition and decomposition temperatures) and physicochemical (viscosity and conductivity) characteristics indicate that the reactions of DEA with the acids afford salts. The salts with the melting points higher than 100 °C are formed in the case of DEA/OTf(OTs), while protic ionic liquids are produced in the case of DEA/OMs(HSO4).
作者简介
L. Shmukler
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: les@isc-ras.ru
俄罗斯联邦, 1 ul. Akademicheskaya, Ivanovo, 153045
I. Fedorova
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
Email: les@isc-ras.ru
俄罗斯联邦, 1 ul. Akademicheskaya, Ivanovo, 153045
M. Gruzdev
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
Email: les@isc-ras.ru
俄罗斯联邦, 1 ul. Akademicheskaya, Ivanovo, 153045
Yu. Fadeeva
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
Email: les@isc-ras.ru
俄罗斯联邦, 1 ul. Akademicheskaya, Ivanovo, 153045
L. Safonova
G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
Email: les@isc-ras.ru
俄罗斯联邦, 1 ul. Akademicheskaya, Ivanovo, 153045