Activation of Nickel(II) Chloride in Liquid-Phase Synthesis of Tris(hydroxymethyl)phosphine

Abstract

The possible structures of mixed-ligand NiCl₂ complexes and the thermodynamic parameters of the reaction of the hydroxymethylphosphine formation under the conditions of liquid-phase catalytic synthesis of tris(hydroxymethyl)phosphine were calculated by the density functional theory (DFT) using the hybrid density functional (B3LYP) and the LANL2DZ basis set, taking into account the hydration effects. The formation of the complex [NiCl₂–ethylenediamine] prevents the catalyst deactivation, and the formation of the complex [NiCl₂–ethylenediamine–tris(hydroxymethyl)phosphine] favors the catalyst activation.