Synthesis, Structure, and Catalytic Properties of Palladium(II) bis(diphenylcyclohexylphosphine) (η5-cyclopentadienyl) Tetrafluoroborate in Butadiene Telomerization with Methanol.

Autor:	Suslov, D. S., Bykov, M. V., Pakhomova, M. V., Orlov, T. S., Abramov, Z. D., Suchkova, A. V., Pavlova, A. A., Abramov, P. A.
Předmět:	TELOMERIZATION BUTADIENE PALLADIUM TETRAFLUOROBORATES TURNOVER frequency (Catalysis) METHANOL
Zdroj:	Journal of Structural Chemistry; Nov2023, Vol. 64 Issue 11, p2235-2254, 20p
Abstrakt:	A new cationic palladium complex [Pd(η5-C5H5)(PPh2Cy)2]BF4 (I) is prepared by the reaction of [Pd(acac)(PCyPh2)2]BF4 with cyclopentadiene in the presence of BF3·OEt2. The structure of complex I is determined by XRD. Results of the DFT studies at the BP86-D3/def2-TZVP level of theory along with QTAIM and NOCV methods suggest that the hapticity of the cyclopentadienyl ligand in I adopts an intermediate type of coordination between η3 and η5. Compound I demonstrates a catalytic activity in the reaction of 1,3-butadiene telomerization with methanol with a catalyst turnover number up to 43100 (mol·BD)/(mol·Pd) for 6 h and a 76% selectivity to telomeres. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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