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.