On the Existence of Molecular Palladium(VI) Compounds: Palladium Hexafluoride

2007/02/28 by Gabriel Aullón, Santiago Álvarez · 18 citations
Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #Organometallic Complex Synthesis and Catalysis #Magnetism in coordination complexes #Chemistry #Palladium #Sulfur hexafluoride #Organic chemistry #Catalysis

paper · doi:10.1021/ic0623819

published in Inorganic Chemistry 46(7), 2700-2703 (American Chemical Society)

openalex publication_date 2007/02/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/15

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.

Citations

• A New Oxidation State for Pd?
• Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
• Stabilization of High Oxidation States in Transition Metals. 2.1 WCl6 Oxidizes [WF6]-, but Would PtCl6 Oxidize [PtF6]-? An Electrochemical and Computational Study of 5d Transition Metal Halides: [MF6]z versus [MCl6]z (M = Ta to Pt; z = 0, 1−, 2−)
• Synthesis and Structure of Formally Hexavalent Palladium Complexes
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• The crystal structures of the trifluorides of iron, cobalt, ruthenium, rhodium, palladium and iridium
• Neutron powder structural studies of UF6, MoF6 and WF6 at 77 K
• The Oxidizing Properties of the Third Transition Series Hexafluorides and Related Compounds
• Density-functional thermochemistry. III. The role of exact exchange

Cited by

• Hexafluoride [wikipedia]