Haddad, Boumediene published the artcileSynthesis, NMR, vibrational spectroscopy, thermal and DFT studies of new DABCO hexafluorophosphate based ionic liquid, Computed Properties of 111-83-1, the publication is Journal of Molecular Structure (2022), 132682, database is CAplus.
In this paper, a new ionic liquid; [C8DABCO+][PF–6] was prepared, its structure was well confirmed by 1H, 13C, 19F and 31P-NMR spectroscopies. Besides, thermal behavior has been discussed through TGA and DTA in the temperature range from [-80 to 200°C] and [25 to 700°C] resp. Theor. studies were performed by DFT method to investigate the structural, electronic and topol. properties. B3LYP/6-31G* calculations support the high solvation energy value of IL in aqueous solution (ΔGc= -122.9 kJ/mol) and it probably explain the high dipole moment value, the volume expansion in this medium (7.3 Å3) and also because the cation-anion interactions still remain in solution Seven interactions were predicted by AIM calculations but only two cation-anion interactions have short distances. NBO studies reveal that IL is more stable in solution probably due to its higher solvation energy. The DOS spectrum in aqueous solution shows clearly that the orbitals belonging to the atoms of cage-like DABCO structure participle in both HOMO and LUMO and, hence, will confirm that DABCO is engaged in halogen interactions, as suggested from NBO analyses. These studies show that DABCO structure participates in the properties of [C8DABCO+][PF–6]. Complete assignments of IR and Raman spectra were reported.
Journal of Molecular Structure published new progress about 111-83-1. 111-83-1 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 1-Bromooctane, and the molecular formula is C8H17Br, Computed Properties of 111-83-1.
Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary