Crystal structure and DFT calculations of CpNbH(SiIMe)(SiFMe): an asymmetric bis(silyl) niobocene hydride complex.

An asymmetric bis(silyl) niobocene hydride complex, namely, bis(η-cyclopentadienyl)(fluorodimethylsilyl)hydrido(iododimethylsilyl)niobium, [Nb(CH)(CHFSi)(CHISi)H] or CpNbH(SiIMe)(SiFMe), 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..

Computational Study of Methane C-H Activation by Main Group and Mixed Main Group-Transition Metal Complexes.

In the present density functional theory (DFT) research, nine different molecules, each with different combinations of A (triel) and E (divalent metal) elements, were reacted to effect methane C-H activation. The compounds modeled herein incorporated the triels A = B, Al, or Ga and the divalent metals E = Be, Mg, or Zn. The results show that changes in the divalent metal have a much bigger impact on the thermodynamics and methane activation barriers than changes in the triels.