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

• Published in: Journal of molecular structure Vol. 1251; p. 131967
• Main Authors: Teka, Safa, Hajji, Melek, Jebnouni, Achref, Messaoudi, Olfa, Mansour, Dorsaf, Guerfel, Taha
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.03.2022
• Subjects: Antimicrobial activity; Computational simulations; Density functional theory; Hybrid material; Non-covalent interactions; X-ray structural analysis; X-ray structural analysis; Density functional theory; Antimicrobial activity; Computational simulations; Hybrid material; Non-covalent interactions
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131967

•Synthesis and molecular structure of novel β-iminoamine-chlorocobaltate material.•Non-covalent assembly was described via Hirshfeld, QTAIM, NBO and NCI approaches.•Electronic absorption properties were simulated using UV–Vis. and TD-DFT method.•Compounds were evaluated for their in vitro antifungal and antibacterial activities. 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. [Display omitted]