Synthesis, emission and molecular orbital studies of luminescent zirconium thiolate complexes. Crystal structure of [Zr(η5-C5Me5)2(SBun)2]
Abstract
A series of luminescent zirconium thiolate complexes [Zr(η5-C5Me5)2(ER)2] (E = S, R = Bun, C6H4But-p, C6H4Cl-p or Ph; E = Se, R = Ph) have been synthesized by the reaction of [Zr(η5-C5Me5)2Cl2] with NaER, and shown to exhibit rich luminescence behavior. The crystal structure of [Zr(η5-C5Me5)2(SBun)2] has been determined. Fenske–Hall molecular orbital calculations on the zirconium thiolate complexes revealed a thiolate-based HOMO and a LUMO that is mainly composed of zirconium d character.