Crystal structure and DFT calculations of Cp2NbH(SiIMe2)(SiFMe2): an asymmetric bis(silyl) niobocene hydride complex

• Published in: Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2023-04, Vol.79 (4), p.158-163
• Main Authors: Rodriguez, Sara M., Motta, Ysidro N., Hill, Michael R., Oelke, Laura M., Carter, Carly C., Cundari, Thomas R., Yousufuddin, Muhammed
• Format: Article
• Language: English
• Subjects: Asymmetry; Crystal structure; density functional theory; DFT; Fluorine; hydride; Hydrides; hypervalent; Ligands; Mathematical analysis; metal hydride complex; Niobium; niobocene; silyl; Substitutes
• ISSN: 2053-2296; 0108-2701; 2053-2296; 1600-5759
• DOI: 10.1107/S2053229623002395

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. The crystal structure and DFT calculations of an asymmetric bis(silyl) niobocene hydride complex are presented. The position of the hydride was located using difference Fourier maps and was corroborated by DFT calculations.