On the Pd–C bonding in RPdX and RPdL2X (R = CH3, C6H5; L = PH3; X = H, F, Cl, Br, I) compounds

In this contribution we study chemical bonding between (i) Pd and C(sp3) and (ii) Pd and C(sp2) atoms in different substrates by means of electron localization function and energy decomposition analyses. All Pd–C bonds were found to possess both covalent and electrostatic character with a slightly larger contribution of the latter. Some of the other electronic structure features of compounds under investigation are discussed.