title: A theoretical investigation of the interaction between small Pd particles and 1-butyl-3-methyl imidazolium ionic liquids with Cl-, BF4(-) and PF6(-) anions.
abstract: Density functional calculations have been used to investigate the interaction between Pd(n) clusters (n = 1-6) and 1-butyl-3-methylimidazolium (Bmim(+)) based ionic liquids (ILs) with the anions [Cl(-)], [BF(4)(-)] and [PF(6)(-)]. The interaction of small Pd(n) clusters (1 ≤ n ≤ 6) with a single cation or anion is also studied. The interaction strengths in anion-Pd(n) categories with n = 1-6 follow the trend [Cl(-)] > [BF(4)(-)] > [PF(6)(-)]. The cation could also form interactions with Pd(n) clusters. Compared with a single anion or cation, the interaction could be strengthened when palladium particles interact with the whole ion pair. Further studies indicated that anionPd interaction is the decisive factor in the interaction between the Pd atom and the whole ion pair. The Pd(2) dimer interacts with the whole ion pair much more strongly than the Pd atom. Solvent effects have been considered in the present study by means of the polarizable continuum model. It is found that the stability of [Bmim(+)·BF(4)(-)]-Pd(n) and [Bmim(+)·PF(6)(-)]-Pd(n) complexes with n = 1 and 2 can be improved in solvents.
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan 471003, PR China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Zhao
authors.forename: YunLai
authors.initials: Y
authors.lastname: Ren
authors.forename: WeiWei
authors.initials: W
authors.lastname: Lu
authors.forename: JianJi
authors.initials: J
authors.lastname: Wang
authors.forename: WeiPing
authors.initials: W
authors.lastname: Yin