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Palladium-Catalyzed Hydrogenation:  Detection of Palladium Hydrides. A Joint Study Using Para-Hydrogen-Enhanced NMR Spectroscopy and Density Functional Theory

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journal contribution
posted on 02.08.2006, 00:00 by Joaquín López-Serrano, Simon B. Duckett, Agustí Lledós
Pd(PEt3)2(OTf)2, acting as an in situ source of Pd(PEt3)2, reacts with an alkyne and hydrogen via phosphine loss to form the detectable hydride-containing species Pd(PEt3)2(H)(CHPhCH2Ph), cis- and trans-Pd(PEt3)2(H)(CPhCHPh), and Pd2(PEt3)3(H)(CHPhCH2Ph)2+, which map onto the reaction scheme predicted by density functional theory.