Synthesis and Molecular and Electronic Structure of an Unusual Paramagnetic Borohydride Complex Mo(NAr)2(PMe3)2(mg src="http://pubs.acs.org/images/gifchars/eta.gif"

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• 作者：Andrey Y. Khalimon ; Jason P. Holland ; Radoslaw M. Kowalczyk ; Eric J. L. McInnes ; Jennifer C. Green ; Philip Mountford ; Georgii I. Nikonov
• 刊名：Inorganic Chemistry
• 出版年：2008
• 出版时间：February 4, 2008
• 年：2008
• 卷：47
• 期：3
• 页码：999 - 1006
• 全文大小：244K
• 年卷期：v.47,no.3(February 4, 2008)
• ISSN：1520-510X

文摘

Reaction of Mo(NAr)₂Cl₂(DME) (Ar = 2,6-C₆H₃ⁱPr₂, DME = 1,2-dimethoxyethane) with NaBH₄ and PMe₃ in THFformed the paramagnetic Mo(V) d¹ borohydride complex Mo(NAr)₂(PMe₃)₂(mages/gifchars/eta.gif" BORDER=0 >²-BH₄) (1). Compound 1, which wascharacterized by EPR spectroscopy and X-ray diffraction analysis, provides a rare example both of a paramagneticbis(imido) group 6 compound and a structurally characterized molybdenum borohydride complex. Density functionaltheory calculations were used to determine the electronic structure and bonding parameters of 1 and showed thatit is best viewed as a 19 valence electron compound (having a primarily metal-based SOMO) in which the BH₄^-ligand behaves as a mages/gifchars/sigma.gif" BORDER=0 >-only, 2-electron donor.