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

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(R2C(NR1)CHCOR3)2, where R1H, CH3; R2, R3CH3, CF3, C(CH3)3, C(CH3)2OCH3. 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 PdO and PdN bonds have the highest probability of breakage in the case of all considered complexes, wherein the probability of breakage of PdO bond is more than 3 times higher than that of PdN bond.