The Dinuclear Zirconocene Complex as a Platform for Small Molecule Activation - experimental dataset

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F26%3A00647043" target="_blank" >RIV/61388955:_____/26:00647043 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

The Dinuclear Zirconocene Complex as a Platform for Small Molecule Activation - experimental dataset

Popis výsledku v původním jazyce

This dataset contains relevant raw data for the publication such as NMR and IR spectra, and results of DFT calculations. The dinuclear title compound [(Cp2Zr)2(μ-Me)(μ-C2Ph)] 5 was prepared from a zirconocene alkynyl methyl complex and Rosenthal’s zirconocene source [Cp2Zr(py)(η2-Me3SiC2SiMe3)] in a formal comproportionation reaction. This complex shows catalytic activity for the dehydrocoupling of amine boranes, with a dinuclear hydride-bridged alkynyl complex 6 being formed as a catalytically relevant species. The structure of this complex was confirmed for the first time by single-crystal X-ray analysis. The reaction of complex 5 with hydrogen results in hydrogenation of the alkynyl ligand, yielding a highly labile trinuclear hydride-bridged complex as a possible intermediate of zirconocene dihydride/ethylbenzene formation. This complex shows an unusual distorted planar tetracoordinate environment at the central carbon atom positioned between the three Zr centers.

Název v anglickém jazyce

The Dinuclear Zirconocene Complex as a Platform for Small Molecule Activation - experimental dataset

Popis výsledku anglicky

This dataset contains relevant raw data for the publication such as NMR and IR spectra, and results of DFT calculations. The dinuclear title compound [(Cp2Zr)2(μ-Me)(μ-C2Ph)] 5 was prepared from a zirconocene alkynyl methyl complex and Rosenthal’s zirconocene source [Cp2Zr(py)(η2-Me3SiC2SiMe3)] in a formal comproportionation reaction. This complex shows catalytic activity for the dehydrocoupling of amine boranes, with a dinuclear hydride-bridged alkynyl complex 6 being formed as a catalytically relevant species. The structure of this complex was confirmed for the first time by single-crystal X-ray analysis. The reaction of complex 5 with hydrogen results in hydrogenation of the alkynyl ligand, yielding a highly labile trinuclear hydride-bridged complex as a possible intermediate of zirconocene dihydride/ethylbenzene formation. This complex shows an unusual distorted planar tetracoordinate environment at the central carbon atom positioned between the three Zr centers.

Druh

X - Nezařazeno

CEP obor

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OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/EH22_008%2F0004558" target="_blank" >EH22_008/0004558: Pokročilé víceškálové materiály pro nosné klíčové technologie</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2026

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů