title: DFT study of the energetic and noncovalent interactions between imidazolium ionic liquids and hydrofluoric acid.
abstract: In this work, we evaluated the energetic interactions between imidazolium ionic liquids (ILs) and hydrofluoric acid, as well as the cation-anion interactions in ILs. We used DFT calculations that include dispersion corrections employing the PBE and M06 functionals. We tested 22 ILs, including [C4MIM][PF6], [C4MIM][NTf2], and [C4MIM][CH3COO], obtaining interaction energies in the range of -27 to -13 kcal/mol with the PBE functional. The NCI (noncovalent interaction) index developed by Yang and collaborators ( J. Am. Chem. Soc. 2010 , 132 , 6498 - 6506 ; J. Chem. Theory Comput. 2011 , 7 , 625 - 632 ) also was used for mapping the key noncovalent interactions (hydrogen bonds, van der Waals, and steric repulsions) between the anions and cations of ILs and also for interactions of ILs with hydrofluoric acid (HF). The results obtained show that the anions have a stronger effect with respect to cations in their capacity for interacting with hydrofluoric acid, and the strongest interaction energies occur in systems where the key noncovalent interactions are mainly hydrogen bonds. The [C4MIM][PF6], [C4MIM][NTf2], and [C4MIM][BF4] ionic liquids displayed the weakest cation-anion interactions.
authors: †Facultad de Ciencias Quı́micas, Universidad Autónoma de San Luis Potosı́ (UASLP), Av. Manuel Nava No. 6, Zona Universitaria San Luis Potosı́, San Luis Potosı́ 78210, México.
authors: Marco V
authors: MV
authors: Velarde
authors: †Facultad de Ciencias Quı́micas, Universidad Autónoma de San Luis Potosı́ (UASLP), Av. Manuel Nava No. 6, Zona Universitaria San Luis Potosı́, San Luis Potosı́ 78210, México.
authors: Marco
authors: M
authors: Gallo
authors: †Facultad de Ciencias Quı́micas, Universidad Autónoma de San Luis Potosı́ (UASLP), Av. Manuel Nava No. 6, Zona Universitaria San Luis Potosı́, San Luis Potosı́ 78210, México.
authors: P A
authors: PA
authors: Alonso
authors: ‡Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730 Distrito Federal, México.
authors: A D
authors: AD
authors: Miranda
authors: ‡Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730 Distrito Federal, México.
authors: J M
authors: JM
authors: Dominguez