title: Octafluorodirhenate(III) Revisited: Solid-State Preparation, Characterization, and Multiconfigurational Quantum Chemical Calculations.
abstract: A simple method for the high-yield preparation of (NH4)2[Re2F8]·2H2O has been developed that involves the reaction of (n-Bu4N)2[Re2Cl8] with molten ammonium bifluoride (NH4HF2). Using this method, the new salt [NH4]2[Re2F8]·2H2O was prepared in ∼90% yield. The product was characterized in solution by ultraviolet-visible light (UV-vis) and (19)F nuclear magnetic resonance ((19)F NMR) spectroscopies and in the solid-state by elemental analysis, powder X-ray diffraction (XRD), and infrared (IR) spectroscopy. Multiconfigurational CASSCF/CASPT2 quantum chemical calculations were performed to investigate the molecular and electronic structure, as well as the electronic absorption spectrum of the [Re2F8](2-) anion. The metal-metal bonding in the Re2(6+) unit was quantified in terms of effective bond order (EBO) and compared to that of its [Re2Cl8](2-) and [Re2Br8](2-) analogues.
authors.affiliation: Department of Chemistry, University of Nevada Las Vegas , Las Vegas, Nevada 89154, United States.
authors.forename: Samundeeswari
authors.initials: S
authors.lastname: Mariappan Balasekaran
authors.affiliation: Laboratoire de Chimie des Processus Biologiques, UMR 8229 CNRS, UPMC-Paris 6, Collège de France , 11 Place Marcelin Berthelot, 75231 Paris Cedex 05, France.
authors.forename: Tanya K
authors.initials: TK
authors.lastname: Todorova
authors.affiliation: Institute of Chemistry and Biochemistry, Freie Universität Berlin , D-14195 Berlin, Germany.
authors.forename: Chien Thang
authors.initials: CT
authors.lastname: Pham
authors.affiliation: Department of Engineering, University of Nevada Las Vegas , Las Vegas, Nevada 89154, United States.
authors.forename: Thomas
authors.initials: T
authors.lastname: Hartmann
authors.affiliation: Institute of Chemistry and Biochemistry, Freie Universität Berlin , D-14195 Berlin, Germany.
authors.forename: Ulrich
authors.initials: U
authors.lastname: Abram
authors.affiliation: Department of Chemistry, University of Nevada Las Vegas , Las Vegas, Nevada 89154, United States.|Argonne National Laboratory, Lemont, Illinois 60439, United States.
authors.forename: Alfred P
authors.initials: AP
authors.lastname: Sattelberger
authors.affiliation: Department of Chemistry, University of Nevada Las Vegas , Las Vegas, Nevada 89154, United States.
authors.forename: Frederic
authors.initials: F
authors.lastname: Poineau