Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors

Abstract In this work, DFT calculations were carried out in order to compare the relative probability and the kinetic parameters of bonds breakage for the series of palladium β-diketonate derivatives, namely palladium β-ketoiminates with general formula Pd(R 2 C(NR 1 ) CH CO R 3 ) 2 , where R 1 H, CH 3 ; R 2 , R 3 CH 3 , CF 3 , C(CH 3 ) 3 , C(CH 3 ) 2 OCH 3 . Apart from this, a detailed assignment of the most intense bands in the IR spectra of the investigated palladium β-ketoiminate derivatives has been performed. As the result of performed calculations it was shown that Pd O and Pd N bonds have the highest probability of breakage in the case of all considered complexes, wherein the probability of breakage of Pd O bond is more than 3 times higher than that of Pd N bond.