Possible side reactions due to water in emulsion polymerization by late transition metal complexes. 1. Water complexation and hydrolysis of the growing chain

Neutral salicylaldiminato and cationic diimine complexes of Ni and Pd with different substituent patterns are studied by density functional theory to determine their propensity toward water complexation and hydrolysis of the growing chain. It is found that in general competing with ethylene for the binding site at the metal ethylene coordination is preferred over water coordination for both Ni and Pd catalyst and hydrolyzing the growing chain hydrolysis of the metal alkyl bond is competitive to ehtylene insertion.