title: A trigonal-prismatic hexanuclear technetium(II) bromide cluster: solid-state synthesis and crystallographic and electronic structure.
abstract: The compound Na{[Tc6Br12]2Br} has been obtained from the decomposition of TcBr4 under vacuum in a Pyrex ampule at 450 °C. The stoichiometry of the compound has been confirmed by energy-dispersive X-ray spectroscopy and its structure determined by single-crystal X-ray diffraction. The compound contains a trigonal-prismatic hexanuclear [Tc6Br12] cluster. The cluster is composed of two triangular Tc3Br6 units linked by multiple Tc-Tc bonds. In the Tc3Br6 unit, the average Tc-Tc distance [2.6845(5) Å] is characteristic of Tc-Tc single bonds, while the average Tc-Tc distance between the two triangular units [2.1735(5) Å] is characteristic of Tc≡Tc triple bonds. The electronic structure of the [Tc6Br12] cluster was studied by first-principles calculations, which confirm the presence of single and triple Tc-Tc bonds in the cluster.
authors: Department of Chemistry, University of Nevada-Las Vegas, Las Vegas, Nevada 89154, United States. erikvjohnstone@gmail.com
authors: Erik V
authors: EV
authors: Johnstone
authors: Daniel J
authors: DJ
authors: Grant
authors: Frederic
authors: F
authors: Poineau
authors: Laura
authors: L
authors: Fox
authors: Paul M
authors: PM
authors: Forster
authors: Longzou
authors: L
authors: Ma
authors: Laura
authors: L
authors: Gagliardi
authors: Kenneth R
authors: KR
authors: Czerwinski
authors: Alfred P
authors: AP
authors: Sattelberger