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. Issue 6 (19th March 2017)

• Record Type: Journal Article
• Authors: Bitzer, Rodrigo S.; Visentin, Lorenzo C.; Hörner, Manfredo; Nascimento, Marco A. C.; Filgueiras, Carlos A. L.
• Is Part Of: Journal of coordination chemistry. Volume 70:Issue 6(2017)
• Page Start: 1089
• Page End: 1104
• Publication Date: 2017-03-19
• Subjects: Mercury -- N ligands -- structure elucidation -- supramolecular chemistry -- DFT calculations; Coordination compounds -- Periodicals; 541.2242
• DOI: 10.1080/00958972.2017.1283415
• Languages: English
• ISSNs: 0095-8972

Abstract

Abstract: 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 (μ-Cl)2 ] (1 ). The complex has been characterized by elemental microanalysis, vibrational spectroscopy (FTIR and FT-Raman) and 1 H 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 of1 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 of1 comprises perpendicular 1-D chains along the [011] direction assembled by nonclassical C–H⋯Cl–Hg and C–H⋯ π hydrogen bonds. Moreover, adjacent sheets parallel to the bc -plane are interconnected by C–H⋯Npy, π – π py stacking, and Hg⋯ π py interactions. Abstract :