Chalcogen stabilized cubane-type cluster: Synthesis and structure of (Cp*Ta)3(µ-Se)3(µ3-Se)3B(OBuCl)

Abstract

In an effort to isolate the heavier chalcogen-rich metallaheteroborane analogue of [(Cp*Ta)3(µ-S)3(µ3-S)3BH], thermolysis of [Cp*TaCl4] (Cp* = η5-C5Me5) and Li[BH2Se3] was carried out that afforded cubane-type cluster [(Cp*Ta)3(µ-Se)3(µ3- Se)3B(OBuCl)], 1. Compound 1 is an example of cubane-type organotantalum selenido cluster, in which one of the vertices of the cubane is missing. Compound 1 is a hypo-electronic cluster with an electron count of 50 cve (cve = cluster valence electrons). In parallel to the formation of 1, trimetallic selenide cluster [(Cp*Ta)3(µ-Se)6], 2 has also been isolated and structurally characterized. All these compounds were characterized by the multi-nuclear NMR spectroscopy, mass spectrometry and single crystal X-ray crystallography. The density functional theory (DFT) calculations were also performed to provide insight into the bonding and electronic structures of these novel clusters.