一种不对称双(甲硅烷基)新烯氢化物络合物,即,双(η5-环戊二烯基)(氟二甲基甲硅烷基)氢化(碘二甲基甲硅烷基)铌,[Nb(C5H5)2(C2H6FSi)(C2H6ISi)H]或Cp2NbH(SiIMe2)(SiFMe2),已进行了研究,以确定甲硅烷基配体对连接到Nb原子的氢化物位置的影响。已经表明,当第17族原子被取代到甲硅烷基配体之一上时,氢化物和这个配体之间有更大的相互作用,如更短的Si所示。..H距离。在目前的工作中,我们已经研究了当甲硅烷基配体被不同的第17族原子取代时的影响。我们在这里介绍Cp2NbH(SiIMe2)(SiFMe2)的结构和DFT计算,表明氢化物的位置位于两个甲硅烷基配体之间。我们的研究结果表明,氢化物更接近被氟取代的甲硅烷基配体。
An asymmetric bis(silyl) niobocene hydride complex, namely, bis(η5-cyclopentadienyl)(fluorodimethylsilyl)hydrido(iododimethylsilyl)niobium, [Nb(C5H5)2(C2H6FSi)(C2H6ISi)H] or Cp2NbH(SiIMe2)(SiFMe2), has been studied to determine the effect of the silyl ligand on the position of the hydride attached to the Nb atom. It has been shown that when a Group 17 atom is substituted onto one of the silyl ligands, there is a greater interaction between the hydride and this ligand, as demonstrated by a shorter Si...H distance. In the present work, we have investigated the effect when the silyl ligands are substituted by different Group 17 atoms. We present here the structure and DFT calculations of Cp2NbH(SiIMe2)(SiFMe2), showing that the position of the hydride is located between the two silyl ligands. The results from our investigation show that the hydride is closer to the silyl ligand that is substituted by fluorine.