Fig. 4: Investigation of the ligand bite angel and solvent effect.

a Computed structure of R, TS, min, and P, and plausible mechanism. b Dependence between bite angles of P-Pd-P and yield of methoxycarbonylation of 1-octene. c Dependence between △G(min3 to product) and yield of methoxycarbonylation of 1-octene via various aryldiphosphine ligands. d Dependence between bite angles of P-Pd-P and △G(min3 to product). e Experimental tests and Boltzmann populations of the selected solvents on solvent effect. f Free energy profiles for the formation of linear (L; blue) and branched esters (B; red); See Fig. 4a for the computed structure of R, TS, min, and P. g DFT optimized structures of the initial complex with 1,4-dioxane (highlighted in yellow), [PdH(L11)(dioxane)]⁺, and upon hydride insertion to 1-butene (highlighted in pink), [PdH(L11)(dioxane)(butene)]⁺-L, [PdH(L11)(dioxane)(butene)]⁺-B; Legend of colors: White (H), Gray (C), Red (O), Orange (P), and Petrol Green (Pd).