Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity

Synthesis of beta-iminoamine (beta-IA) heterocyclic ligand and its corresponding tetrachlorocobaltate(II)-based hybrid material [beta-IA](2)[CoCl4] was achieved (beta-IA(+) = 4-(dimethylhenylamino)-2-(dimethylbenzenamine)pente-3-enium). Compounds were fully characterized through H-1 NMR, C-13 NMR, IR, UV-Vis spectroscopies and single crystal X-ray diffraction (SC-XRD) as well as state-of-the-art quantum chemical approaches. It is found that supramolecular solid-state architecture is primarily ensured by classical N-H center dot center dot center dot Cl hydrogen bonding. Hirshfeld surfaces (HS) and non-covalent interaction (NCI) index proved the existence of non-conventional C-H center dot center dot center dot Cl and C-H-center dot center dot center dot pi interactions. Bader's theory of atoms-in-molecules (AIM) conjointly with natural bond orbital (NBO) demonstrated that hydrogen bonds are medium strength and possess a dominant character of the purely noncovalent electrostatic interactions in nature. Moreover, electronic absorption properties were simulated using time-dependent density functional theory (TD-DFT) method and compared with the experimental data. Finally, synthesized compounds were screened for their in vitro antimicrobial activities. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the synthesis of a beta-iminoamine heterocyclic ligand and its corresponding tetrachlorocobaltate(II)-based hybrid material was achieved. The compounds were fully characterized using various spectroscopic and crystallographic methods. The study revealed the supramolecular solid-state architecture primarily relies on classical N-H...Cl hydrogen bonding and also identified the presence of non-conventional C-H...Cl and C-H...π interactions. The analysis demonstrated that hydrogen bonds in the material are of medium strength and possess purely noncovalent electrostatic interactions. The study also simulated the electronic absorption properties and evaluated the compounds for their antimicrobial activities.