The author of 《Distance Angle Descriptors of the Interionic and Ion-Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study》 were Koverga, Volodymyr A.; Smortsova, Yevheniia; Miannay, Francois Alexandre; Kalugin, Oleg N.; Takamuku, Toshiyuki; Jedlovszky, Pal; Marekha, Bogdan; Cordeiro, M. Natalia D. S.; Idrissi, Abdenacer. And the article was published in Journal of Physical Chemistry B in 2019. HPLC of Formula: 174501-65-6 The author mentioned the following in the article:
The aim of this paper is to quantify the changes of the interionic and ion-solvent interactions in mixtures of imidazolium-based ionic liquids, consisting tetrafluoroborat, hexafluorophosphate, trifluoromethylsulfonate, or bis(trifluoromethanesulfonyl)imide anions, and polar aprotic mol. solvents, such as acetonitrile (AN), γ-butyrolactone, and propylene carbonate. For this purpose, we calculate, using the nearest neighbor approach, the average distance between the imidazolium ring H atom in positions 2, 4 and 5 (H2,4,5) and the nearest high electronegativity atom of the solvent or anion (X) as distance descriptors, and the mean angle formed by the C2,4,5 H2,4,5 bond ant the H2,4,5… X axis around the H2,4,5 atom as angular descriptors of the cation-anion and cation-solvent interactions around the ring C H groups. The behavior of these descriptors as a function of the ionic liquid mole fraction is analyzed in detail. The obtained results show that the extent of the change of these descriptors with respect to their values in the neat ionic liquid depends both on the nature of the anion and on the mixture composition Thus, in the case of the mixtures of the mol. solvents with BmimBF4 and BmimTFO, a small change of the distance and a drastic increase of the angular descriptor corresponding to the cation-anion interactions is observed with decreasing mole fraction of the ionic liquid, indicating that the anion moves from the above/below position (with respect to the imidazolium ring plane) to a position that is nearly linearly aligned with the C2-H2 bond, and hinders the possible interaction between the C2-H2 group and the solvent mols. On the other hand, in the case of mixtures of BmimTFSI and BmimPF6 with the mol. solvents, both the observed increase of the distance descriptor and the slight change of the angular descriptor with decreasing ionic liquid mole fraction are compatible with the direct interactions of the solvent with the C2-H2 group. The behavior of these descriptors is correlated with the exptl. observed 1H chem. shift of the C2-H2 group and red shift of the C2 H2 vibrational mode, particularly at low ionic liquid mole fractions. The present results are thus of great help in interpreting these exptl. observations. In the part of experimental materials, we found many familiar compounds, such as 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6HPLC of Formula: 174501-65-6)
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. HPLC of Formula: 174501-65-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem