Journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume -, Issue 3, Pages 397-407Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201402943
Keywords
Palladium; Cross-coupling; C-C coupling; Chalcogens; Density functional calculations
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Funding
- Department Atomic Energy (DAE)
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A series of chalcogenoether ligands RE(CH2)(n)NMe2 (1) [E = Se or Te; R = Ph, o-tol (o-tol = ortho-tolyl), Mes (Mes = 2,4,6-trimethylphenyl); n = 2 or 3] and their palladium complexes [PdX2{RE(CH2)(n)NMe2}](m) [X = Cl (2) or OAc (3); m = 1, 2] were synthesized. Complexes [PdCl2(RECH2CH2NMe2)] [R/E = Ph/Se (2a), Mes/Se (2b), Mes/Te (2c)] were isolated as monomers. Complexes [PdCl2(RECH2CH2CH2NMe2)](m) [R/E = Ph/Se (2d), Ph/Te (2e), o-tol/Te (2f)] exist in one monomeric and two dimeric forms in solution; their ratio depends on E and R as revealed by NMR spectroscopic data. Crystal structures of monomeric 2a, 2b, 3b, 2d, 2f, and dimeric 2e were established. Compounds 2a, 2d, 2e, and 2f were also investigated by means of density functional theory (DFT)-based quantum chemical calculations to understand structural variation. The complexes that contained acetate or chalcogenoether ligands with n = 3 showed higher catalytic activity than other derivatives in Suzuki C-C cross-coupling reactions.
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