Synthesis and Molecular and Electronic Structure of an Unusual Paramagnetic Borohydride Complex Mo(NAr)2(PMe3)2($\upeta$2-BH4)†статьяИсследовательская статья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 20 декабря 2019 г.
Аннотация: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(η2-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 σ-only, 2-electron donor.