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- Title
Synthesis, Structure, and Catalytic Properties of Palladium(II) bis(diphenylcyclohexylphosphine) (η<sup>5</sup>-cyclopentadienyl) Tetrafluoroborate in Butadiene Telomerization with Methanol.
- Authors
Suslov, D. S.; Bykov, M. V.; Pakhomova, M. V.; Orlov, T. S.; Abramov, Z. D.; Suchkova, A. V.; Pavlova, A. A.; Abramov, P. A.
- Abstract
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.
- Subjects
TELOMERIZATION; BUTADIENE; PALLADIUM; TETRAFLUOROBORATES; TURNOVER frequency (Catalysis); METHANOL
- Publication
Journal of Structural Chemistry, 2023, Vol 64, Issue 11, p2235
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476623110203