? Novel main ?part isostructuralism in metal complexes with 1?methylimidazole: crystal structures, energy calculations and magnetic properties?.

HIRAM PEREZ; ALEJANDRO DI SANTO; OSCAR E. PIRO; GUSTAVO A. ECHEVERRÍA; MARLENE GONZALEZ; AIDA BEN ALTABEF; ROSA GOLIMA; ANTONIO FRONTERA; DIEGO M. GIL

DALTON TRANSACTIONS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2021 vol. 50 p. 17029 - 17040

1477-9226

Two new transition metal complexes with 1-methylimidazole (1-MeIm) and azide as ligands, namely,[Co(1-MeIm)4(N3)2] (1) and [Ni(1-MeIm)4(N3)2] (2), have been synthesized and characterized by IR, Raman,UV-Vis and XPS spectroscopy. Their crystal structures were solved by single-crystal X-ray diffraction. Thesupramolecular self-assembly of the two complexes is governed by non-classical C?H⋯N hydrogenbonds and C?H⋯π interactions. Lattice energies and intermolecular interaction energies for variousmolecular pairs are quantified using the PIXEL method. DFT computational studies to assess the bindingenergy through modern tools like non-covalent interaction (NCI plots) analysis and reduced density gradient (RDG) analysis have also been carried out. A detailed analysis of geometric descriptors revealed theexistence of quasi-isostructural pairs or ?main-part? isostructuralism in a series formed by 1, 2, and arelated cadmium complex, being more evident in the 1/2 pair. DFT studies using theoretical models havebeen used to disclose the relative importance of the H-bond and C?H⋯π noncovalent interactions.Magnetic measurements for compound 1 show weak ferrimagnetic coupling between adjacent M(II)centers, mediated by H-bonding and C?H⋯π non-covalent interactions