title: On the existence of molecular palladium(VI) compounds: palladium hexafluoride.
abstract: A theoretical study of the accessibility of hexacoordinate palladium(VI) compounds is presented. Species such as [Pd(SiR3)6], [PdCl6], and [Pd(OH)6] are predicted to be unstable toward reductive elimination of the ligands. In contrast, the presence of a stable palladium(VI) center is expected in [PdF6], a low-spin nearly octahedral molecule with a weak Jahn-Teller distortion and highly covalent Pd-F bonds. A vibrational analysis confirms such a geometry as an energy minimum, and a special distribution of its spin density makes PdF6 a highly interesting synthetic target.
authors.affiliation: Departament de Química Inorgànica and Centre de Recerca en Química Teorica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. gabriel.aullon@qi.ub.es
authors.forename: Gabriel
authors.initials: G
authors.lastname: Aullón
authors.forename: Santiago
authors.initials: S
authors.lastname: Alvarez