Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Abstract

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Crystal structure, computational study, optical and vibrational properties of a new luminescent material based on bismuth(III): (C10H28N4)[Bi2Cl10]

“…The normal internal coordinates related to the cation were similar to those reported for other cations [44,45] while the one corresponding to the anion were built up taking into account the Ci symmetry and pairs of distorted [BiCl6] octahedral, as for the hexafluorophosphate anion [46]. In the present study, potential energy distribution (PED) contributions  10 % were considered in the assignments of the cation and the anion while the predicted Raman spectra for the three species were corrected from activities to intensities with recommendable equations [47,48].…”

“…Hence, the properties of the compound were determined using the HF/SDD method. The optimized structures of the compound, the anion and the cation are present lower values than the uncorrected (E) ones, as was also found in other species [44][45][46].…”

“…while the prediction on reactivities and behaviours of the species in the gas phase were performed by computing the corresponding frontier orbitals and some descriptors [26,[44][45][46].…”

“…This is justified by the fact that calculations are carried out in the gas phase, where the packing forces were not taking into account and the molecules in the solid state are compressed into a smaller volume. For the compound in n-hexane, the solvation energy was predicted with the HF/Lanl2dz method and the integral equation formalism variant polarised continuum (IEFPCM) and universal solvation models [44][45][46]. Corrected solvation energy (GC) and volume variation (V) of (C10H28N4)[Bi2Cl10] compound in n-Hexane solution by using HF/Lanl2dz level of theory can be seen in Table 6.…”

Recent Advances in Imidazolium-Based Dicationic Ionic Liquids as Organocatalysts: A Mini-Review

“…The syntheses of DILs were previously reported and are thus not discussed in this mini-review [ 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 ].…”