Computational study on thermochemical and electronic properties of metalligand interactions in dCl2(C13H14N2S) complex via DFT and QTAIM approaches

Recently, much attention has been devoted to coordinatively and electronically unsaturatedtransition metal complexes due to the involvement of many of them in catalytic cycles [1].Up to our knowledge, there is no computational report on the energetics of complexationprocess and the nature of interactions between palladium (II) with imino-pyridyl ligands. Inthis research, to characterize thermochemical and electronic aspects in complexation of pd(II)with imino-pyridyl ligand, a DFT study has been conducted in combination with QTAIManalysis (Fig.1) [2].