[(Triphos)Ni(η2-BH4)]: An Unusual Nickel(I) Borohydride Complex

Reduction of [(triphos)NiCl2] (1) with an excess of NaBH4 in THF
produces the paramagnetic Ni(I) complex [(triphos)Ni(η2-BH4)] (2).
X-ray crystallography shows 1 to be a square-planar Ni(II) species
in which the phosphine ligand is bidentate, whereas 2 has
pseudotetrahedral geometry at the Ni(I) center, with a tridentate
phosphine and the borohydride ligand occupying a single coordination site. Density functional theory calculations show the unpaired
electron in 2 to reside in an orbital located mainly on the Ni atom.

使用过量NaBH4在THF中对[(triphos)NiCl2](1)进行还原，生成顺磁性Ni(I)配合物[(triphos)Ni(η2-BH4)](2)。X射线晶体学研究表明，1为具有双齿配位的磷酰基配体的正方形平面Ni(II)物种，而2在Ni(I)中心呈现假四面体几何结构，其中三齿配位的磷酰基和硼氢化物配体占据单个配位位点。密度泛函理论计算表明，2中的未成对电子主要位于位于Ni原子的轨道中。