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Title: Octafluorodirhenate(III) Revisited: Solid-State Preparation, Characterization, and Multiconfigurational Quantum Chemical Calculations

A simple method for the high-yield preparation of (NH 4) 2[Re 2F 8]· 2H 2O has been developed that involves the reaction of (n-Bu 4N)2[Re 2Cl 8] with molten ammonium bifluoride (NH 4HF 2). Using this method, the new salt [NH 4] 2[Re 2F 8]·2H 2O was prepared in ~90% yield. The product was characterized in solution by ultraviolet-visible light (UV-vis) and 19F nuclear magnetic resonance (19F 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 [Re 2F 8] 2- anion. The metal-metal bonding in the Re 2 6+ unit was quantified in terms of effective bond order (EBO) and compared to that of its [Re 2Cl 8] 2- and [Re 2Br 8] 2- analogues.
Authors:
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Publication Date:
OSTI Identifier:
1324293
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 55; Journal Issue: 11
Publisher:
American Chemical Society (ACS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
University of Nevada–Las Vegas
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY