Vibrational spectra, normal coordinate analysis, and hydrogen bond investigation of pyridinium perchlorate

Synthesis, NMR, vibrational spectroscopy, thermal and DFT studies of new DABCO hexafluorophosphate based ionic liquid

“…and global nucleophilicity index (E) [7,[10][11]. Thus, Table S4 shows the results of those parameters for IL and its cation calculated in both media [6] ] ionic liquid [24]. Another very important resulted observed here is the decreasing of global electrophilicity index (ω) of cation from 6.0990 eV to 1.9160-1.5595 eV in the IL.…”

“…Obviously, the DABCO structure plays a very important role in the properties of [C 8 DABCO + ][PF6 -]. Evaluating the descriptors we observed that the low reactivity of IL could be attributed to high global nucleophilicity indexes (E), as was also observed in the [C 8 DABCO + ] cation[6] and[Aliquat + ][NTf 2 -…”

“…IR and Raman spectroscopy have shown detailed information on the hydrogen-bonded interaction between coupled cation and anion in ionic liquids [6]; for example, by the combination of infrared/Raman spectroscopy studies with computational DFT methods. This way, the molecular structure, the intermolecular interactions and the vibrational spectra of [C 8 DABCO + ] [Br -] were recently investigated by us [7].…”

“…the second step, [C 8 DABCO + ][PF6 -] IL was subjected to anion exchange from bromide to hexafluorophosphate anion through a metathesis reaction according to the literature method[10]. The Scheme 1 resume the synthetic procedure of [C 8 DABCO + ][PF 6 -].…”