Synthesis and characterization of a palladium(0) complex with cyclophosphazene bearing two diphenylphosphine ligands and application in Suzuki-Miyaura cross-coupling

Abstract This paper describes the synthesis of a cyclophosphazene-based diphenylphosphine ligand and a new Pd(0) complex. Infrared spectroscopy (ATR-IR), ESI+-MS, 31 P, 1 H and 13 C NMR, Raman, WD-XRF, ICP-OES and TGA analysis show the coordination of two palladium atoms per unit of cyclophosphazene. A semiempirical calculation method was employed to find the lowest energy structure among the possible ones and Density Functional Theory (DFT) was used to optimize the found structure and obtain its bond angles, dihedral angles, bond lengths, atomic distances, and to calculate the vibrational spectrum (PBE/def2-TZVP(-f)). The new Pd complex showed activity in Suzuki-Miyaura cross-coupling reactions with halobenzenes and phenylboronic acid, tolerating different functional groups.