title: Synthesis and molecular and electronic structure of an unusual paramagnetic borohydride complex Mo(NAr)2(PMe3)2(eta2-BH4).
abstract: Reaction of Mo(NAr)2Cl2(DME) (Ar=2,6-C6H3iPr2, DME=1,2-dimethoxyethane) with NaBH4 and PMe3 in THF formed the paramagnetic Mo(V) d1 borohydride complex Mo(NAr)2(PMe3)2(eta2-BH4) (1). Compound 1, which was characterized by EPR spectroscopy and X-ray diffraction analysis, provides a rare example both of a paramagnetic bis(imido) group 6 compound and a structurally characterized molybdenum borohydride complex. Density functional theory calculations were used to determine the electronic structure and bonding parameters of 1 and showed that it is best viewed as a 19 valence electron compound (having a primarily metal-based SOMO) in which the BH4- ligand behaves as a sigma-only, 2-electron donor.
authors.affiliation: Chemistry Department, Brock University, Glenridge Ave. 500, St Catharines, ON L2S3A1, Canada.
authors.forename: Andrey Y
authors.initials: AY
authors.lastname: Khalimon
authors.forename: Jason P
authors.initials: JP
authors.lastname: Holland
authors.forename: Radoslaw M
authors.initials: RM
authors.lastname: Kowalczyk
authors.forename: Eric J L
authors.initials: EJ
authors.lastname: McInnes
authors.forename: Jennifer C
authors.initials: JC
authors.lastname: Green
authors.forename: Philip
authors.initials: P
authors.lastname: Mountford
authors.forename: Georgii I
authors.initials: GI
authors.lastname: Nikonov