Molecular and supramolecular properties of a Hg(II) complex with (E)-N,N′-bis(2-pyridyl)iminoisoindoline: synthesis, spectroscopy, X-ray structure and Hirshfeld surface analyses, and DFT calculations

A scarcity of metal complexes containing (E)-N,N'-bis(heteroaryl)iminoisoindolines has prompted us to investigate the coordinating ability and supramolecular behavior of (E)-N,N'-bis(2-pyridyl)iminoisoindoline (2-pyimiso), a versatile iminobis(pyridyl) ligand. The 1: 1 reaction of HgCl2 with 2-pyimiso in MeOH afforded a dinuclear complex, [{HgCl(2-pyimiso)}(2)(mu-Cl)(2)] (1). The complex has been characterized by elemental microanalysis, vibrational spectroscopy (FTIR and FT-Raman) and H-1 NMR spectroscopy. DFT calculations at the B3LYP-D3/LACV3P** level have been used in support of our vibrational analysis. Single-crystal X-ray diffraction data have shown that the coordination geometry of 1 is intermediate between the trigonal pyramidal and seesaw shapes insofar as each Hg(II) is four-coordinate and 2-pyimiso is a monodentate ligand. X-ray structure and Hirshfeld surface analyses have revealed that the supramolecular arrangement of 1 comprises perpendicular 1-D chains along the [011] direction assembled by nonclassical C-H center dot center dot center dot Cl-Hg and C-H center dot center dot center dot pi hydrogen bonds. Moreover, adjacent sheets parallel to the bc-plane are interconnected by C-H center dot center dot center dot N-py, pi-pi(py) stacking, and Hg center dot center dot center dot pi(py) interactions. [GRAPHICS] .