Synthesis and Molecular and Electronic Structure of an Unusual Paramagnetic Borohydride Complex Mo(NAr)2(PMe3)2(
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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-C6H3P>iPr2, DME = 1,2-dimethoxyethane) with NaBH4 and PMe3 in THFformed the paramagnetic Mo(V) d1 borohydride complex Mo(NAr)2(PMe3)2(
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 
-only, 2-electron donor.
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 -only, 2-electron donor.