Theoretical Investigation of Interconversion Pathways and Intermediates in Hydride/Silyl Exchange of Niobocene Hydride-Silyl Complexes: A DFT Study Incorporating Conformational Search and Interaction Region Indicator (IRI) Analysis.

ABSTRACT: Niobocene hydride-silyl complexes exhibit intriguing structural characteristics with the potential for direct hydride/silyl exchange, where hydride migration plays a crucial role during conformational interconversion. In this study, quantum chemical calculations were utilized to investigate the transformation pathways involved in hydride/silyl exchange in niobocene trihydride complexes with various dichlorosilanes, including SiCl₂Me₂, SiCl₂ⁱPr₂, and SiCl₂MePh ligands. The conformational changes and hydride shifts within these niobocene hydride-silyl complexes were examined, and key intermediates were identified. Electronic wavefunction analysis provided insights into the coordination configurations and the nature of i

SUBMITTER: Zhang D 

PROVIDER: S-EPMC11547935 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature