Intermolecular hydrogen bonding H•••Cl- in the solid palladium(II)-diaminocarbene complexes.

Weak intermolecular non-covalent H•••Cl- interactions in the solid chelated palladium(II)-diaminocarbene complex cis-[PdCl(CNXyl){C(NHXyl) = NHC6H2Me2NH2}] Cl (3; Xyl = 2,6-Me2C6H3) were studied by XRD followed by appropriate DFT calculations. The N-H•••Cl contacts for both NH groups in the carbene moiety are different (N1-H•••Cl2 3.5258(19), N2-H•••Cl2 3.0797(17) Å). The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for a model cluster of the carbene complex 3. The theoretical data confirmed that the strength of intermolecular HB H•••Cl- is different for two NH-protons of the carbene fragment. The influence of crystal packing effects on the formation of hydrogen bonds in the cluster of 3 is noticeable. [ABSTRACT FROM AUTHOR]