Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 28, Issue 54, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202200887
Keywords
bond activation; cluster intermediates; density functional calculations; intermetallic compounds; mass spectrometry
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Funding
- German Research Foundation (DFG) within a Reinhard Koselleck Project [FI-502/44-1]
- TUM Graduate School
- GENCI French national computer resource center [A0030807367]
- China Scholarship Council
- Projekt DEAL
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Treatment of [Ru(COD)(MeAllyl)(2)] and [Ru(COD)(COT)] with GaCp* under hydrogenolytic conditions leads to the formation of reactive intermediates capable of activating Si-H or C-H bonds. The structures and properties of the resulting complex compounds [Ru(GaCp*)(3)(SiEt3)H-3] (1) and [Ru(GaCp*)(3)(C7H7)H-3] (2) have been investigated and characterized.
Treatment of [Ru(COD)(MeAllyl)(2)] and [Ru(COD)(COT)] with GaCp* under hydrogenolytic conditions leads to reactive intermediates which activate Si-H or C-H bonds, respectively. The product complexes [Ru(GaCp*)(3)(SiEt3)H-3] (1) and [Ru(GaCp*)(3)(C7H7)H-3] (2) are formed with HSiEt3 or with toluene as the solvent, respectively. While 1 was isolated and fully characterized by NMR, MS, IR and SC-XRD, 2 was too labile to be isolated and was observed and characterized in situ by using mass spectrometry, including labelling experiments for the unambiguous assignment of the elemental composition. The structural assignment was confirmed by DFT calculations. The relative energies of the four isomers possible upon toluene activation at the ortho-, meta-, para- and CH3-positions have been determined and point to aromatic C-H activation. The Ru-Ga bond was analyzed by EDA and QTAIM and compared to the Ru-P bond in the analogue phosphine compound. Bonding analyses indicate that the Ru-GaCp* bond is weaker than the Ru-PR3 bond.
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