Structural analysis of dichlorido{N-[(5-methylthiophen-2-yl)methylidene]-2- (pyridin-2-yl)ethanamine-κ2N,N′} palladium(II) complex via quantum chemistry methods

During the last fifty years the development of organometallic chemistry and homogeneouscatalysis, particularly involving the transition metals, has been progressively established andattracted much attention. Consequently, structure, stability and reactivity of transition metalcomplexes with a variety of different ligands have been extensively investigated [1].In this research, we have concentrated on the survey of ability of density functional methodsand also semi-empirical approaches to reproduce the crystal structure and also the possibilityof Pd-N and Pd-S bond formation in dichloride {N-[(5-methylthiophen-2-yl)methylidene]-2-(pyridin-2-yl)ethanamine-κ2N,N′} palladium(II) complex (Fig.1). (hereafter denoted ascomplex).Imino-pyridyl ligands coordinate as neutral, bidentate species when they are reacted withlabile transition metal precursors to form air stable complexes, which show hemilability dueto the weakly coordinating N atoms. These complexes were investigated in various catalyticapplications [2].