Octaflouridodirhenate(III) revisited: Solid-state preparation and quantum chemical calculations

Authors

Samundeeswari M. Balasekaran, University of Nevada, Las Vegas
Tanya K. Todorova, Laboratoire de Chimie des Processus Biologiques
Chien Thang Pham, Freie Universitat Berlin
Thomas Hartmann, University of Nevada, Las Vegas
Ulrich Abram, Freie Universitat Berlin
Alfred P. Sattelberger, University of Nevada, Las Vegas
Frederic Poineau, University of Nevada, Las Vegas

Document Type

Article

Publication Date

5-12-2016

Publication Title

Inorganic Chemistry

Volume

55

Issue

11

First page number:

5417

Last page number:

5421

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 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 [Re2F8]2– anion. The metal–metal bonding in the Re26+ unit was quantified in terms of effective bond order (EBO) and compared to that of its [Re2Cl8]2– and [Re2Br8]2– analogues.

File Format

pdf

File Size

1048 kb

Repository Citation

Balasekaran, S. M., Todorova, T. K., Pham, C. T., Hartmann, T., Abram, U., Sattelberger, A. P., Poineau, F. (2016). Octaflouridodirhenate(III) revisited: Solid-state preparation and quantum chemical calculations. Inorganic Chemistry, 55(11), 5417-5421.
http://dx.doi.org/10.1021/acs.inorgchem.6b00424