Neutral nickel(II) complex bearing hemilabile N,S-donor ligands - structural, Hirshfeld surfaces and DFT studies

A neutral complex, [bis(2,6-dimethyl-N-((thiophen-2-yl)methylene) benzenamine))]nickel(II) dibromide, has been synthesized and characterized. It was found that Ni(II) center is tetra-coordinated with two bromine atoms and two nitrogen atoms from two monodentate ligands. Single-crystal analysis revealed that supramolecular assembly is mainly maintained by weak non-conventional C-H center dot center dot center dot Br hydrogen bonding, pi center dot center dot center dot pi and C-H center dot center dot center dot pi intercontacts. Additionally, Hirshfeld surfaces were applied to visualize intermolecular interactions and quantify their individual contribution in the crystal packing. DFT-based reactivity calculations estimated the studied system as strong electrophile and/or strong nucleophile in polar organic reactions. Moreover, most reactive sites were predicted theoretically based on molecular electrostatic potential approach.

Automated summary

A neutral complex, [bis(2,6-dimethyl-N-((thiophen-2-yl)methylene) benzenamine))]nickel(II) dibromide, has been successfully synthesized and characterized, with its molecular structure and crystal assembly maintained by weak non-conventional C-H···Br hydrogen bonding, π···π and C-H···π interactions. The use of Hirshfeld surfaces visualizes intermolecular interactions, while DFT reactivity calculations and molecular electrostatic potential approach predict the most reactive sites in polar organic reactions for the studied system.