Substituent-regulated mechanism on reaction Cp2NbH3(Cp = η5-C5H5) with RCCR (R = COOMe and Me)

Huo, Suhong; Li, Xiaoyan; Zeng, Yanli; Meng, Lingpeng

doi:10.1039/d0dt03033c

Dalton Trans.

2020

DOI: 10.1039/d0dt03033c

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Substituent-regulated mechanism on reaction Cp₂NbH₃(Cp = η⁵-C₅H₅) with RCCR (R = COOMe and Me)

Suhong Huo

Xiaoyan Li

Yanli Zeng

et al.

Abstract: The reaction of alkynes with bis-cyclopentadienyl hydride complexes of niobium has aroused substantial concern due to their important roles in catalytic hydrogenation processes. In this paper, the reaction mechanisms of...

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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

Zhang,

Kishimoto

2024

Molecules

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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 inter-ligand interactions. Interaction region indicator (IRI) analysis revealed Van der Waals interactions between chloride atoms and cyclopentadienyl rings, as well as between chloride atoms and Me, iPr, and Ph groups. Notably, distinct interactions between hydride ligands, including those from Si-H moieties and coordinated hydrogen atoms, were observed. Both lateral and central conformations, with respect to silicon coordination to the niobium center, were considered. This study enhances the understanding of intermediate conformations in the hydride/silyl exchange process and provides a detailed characterization of inter-ligand interactions, offering valuable insights for analyzing metallocene complexes with organic ligand coordination.

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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

Zhang,

Kishimoto

2024

Molecules

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show abstract

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Substituent-regulated mechanism on reaction Cp₂NbH₃(Cp = η⁵-C₅H₅) with RCCR (R = COOMe and Me)

Abstract: The reaction of alkynes with bis-cyclopentadienyl hydride complexes of niobium has aroused substantial concern due to their important roles in catalytic hydrogenation processes. In this paper, the reaction mechanisms of...

Cited by 1 publication

References 45 publications

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

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

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