[MIM+]2[C(CN)3-]2离子液体聚集模型的物理化学性质研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2020-06-01 DOI:10.22036/PCR.2020.209284.1703

Batoul Maki̇abadi̇, M. Zakari̇anezhad

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引用次数: 1

摘要

本文研究了离子对在[MIM+]2[C(CN)3-]2离子液体中的聚集行为。通过量子化学计算确定了[MIM+]2[C(CN)3-]2离子液体中形成的团簇的结构参数、相互作用能、氢键、物理和拓扑性质。考察了溶剂对团簇稳定性的影响。计算了不同溶剂中团簇的吉布斯自由能和吉布斯自由结合能。结果表明，随着溶剂极性的降低，聚合体的形成趋势增大。同时，随着溶剂介电常数的减小，团簇的溶剂化能增大。用NBO分析来评价配合物中的电荷转移。AIM分析是为了表征分子间相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study

In present work, the aggregation behavior of ion-pairs in [MIM+]2[C(CN)3-]2 ionic liquid was investigated. The quantum chemical calculations were carried out to determine the structural parameters, interaction energies, hydrogen bonding, physical and topological properties of the clusters formed in the ionic liquid of [MIM+]2[C(CN)3-]2. The solvent effect on the stability of clusters was examined. The Gibbs free energy of solvation and the Gibbs free binding energy of clusters in various solvents were calculated. The results show that with decreasing the polarity of the solvent, the tendency to the formation of aggregate increases. Also, the solvation energies of the clusters increase with decreasing the solvent's dielectric constant. The NBO analysis was performed to evaluate the charge transfer in complexes. The AIM analysis was performed in order to characterize intermolecular interactions.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.