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

Abstract Synthesis of β-iminoamine (β-IA) heterocyclic ligand and its corresponding tetrachlorocobaltate(II)-based hybrid material [β-IA]2[CoCl4] was achieved (β-IA + = 4-(dimethylhenylamino)-2-(dimethylbenzenamine)pente-3-enium). Compounds were fully characterized through 1H NMR, 13C 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…Cl hydrogen bonding. Hirshfeld surfaces (HS) and non-covalent interaction (NCI) index proved the existence of non-conventional C—H…Cl and C—H…π 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.