Solid state conformational and theoretical study of complexes containing the (CxN)Pd moiety (CxN = 2-(phenylazo)phenyl-C,N and its derivatives)

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Abstract
Palladium complexes having the 2-(phenylazo)phenyl-C,N ligand exhibit a planar chelating ring with NN and N–C distances longer and shorter respectively than those found in trans-azobenzene. The ligand is not planar upon complexation, the mean angle between the phenyl ring and the chelating one found in the Cambridge Structural Database being of 45.6°. We have quantified and characterised the kind of distortion from planar coordination around metallic centers. The method employed makes use of two improper torsion angles, tetrahedral distortion being most frequently found in phenylazophenyl palladium complexes. Crystal structures of three succinimidate complexes having the title moiety are reported. The succinimidate ligand adopts a nearly perpendicular conformation to the metal coordination plane. A theoretical study using either Molecular Mechanical, Semiempirical and Density Functional Theory ab initio levels helps to grasp the main geometrical features.