A novel cocrystal of the Zn(II) coordination molecule and the benzimidazole for efficient detection of triethylamine and antibacterial property

• Published in: Journal of molecular structure Vol. 1321; p. 140054
• Main Authors: Wang, Gang, Wang, Yu-Chang, Sun, Jie, Yan, Wen-Fu, Wang, Yuan-Peng, Jin, Juan, Li, Zhao-Yan, Dong, Yi-Zhe, Yu, Jia-Wei, Zhang, Xiao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.02.2025
• Subjects: Antibacterial; Cocrystal; Coordination molecule; Fluorescence; Triethylamine; Fluorescence; Coordination molecule; Antibacterial; Cocrystal; Triethylamine
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.140054

•A novel cocrystal [Zn(bim)(SCN)3]-[Hbim] 1 with a 3D supramolecular network structure was directly synthesized.•Cocrystal 1 is a bifunctional material for sensing and bacterial inhibition.•Cocrystal 1 can detect triethylamine by the “Turn-On” effect (LOD: 59.8 μm).•Cocrystal 1 was both potential antibacterial for E. coli and MRSA (E. coli: 17 mm, MRSA: 19 mm).•Fluorescence recognition and inhibition mechanisms have also been investigated. A new cocrystal of the Zn(II) coordination molecule and the benzimidazole (bim), [Zn(bim)(SCN)3]-[Hbim] (C10H6N5S3Zn-C7H7N2, cocrystal 1) was directly synthesized at room temperature. X-ray single crystal diffraction analysis showed that cocrystal 1 is extended into a 3D supramolecular network via hydrogen bonding and π⋅⋅⋅π stacking interactions. Information on non-covalent interactions were gathered by calculating the Hirshfeld surface and fingerprint of the crystal stacking of cocrystal 1. Photoluminescence experiments demonstrated that cocrystal 1 not only possessed good solid-state fluorescence performance but also favorable fluorescence characteristics and stability in aqueous solutions. Notably, cocrystal 1 exhibited excellent anti-interference properties, high sensitivity, high fluorescence enhancement, and low limit of detection (LOD: 59.8 μM) against triethylamine (TEA) in aqueous medium via the “Turn-On” effect. In addition, the antimicrobial properties of the cocrystal were investigated. The results of antimicrobial experiments revealed that cocrystal 1 inhibited Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA). Molecular docking analysis unraveled the mode of interaction with DNA in bacteria. Cocrystal 1 is a potential multifunctional material for the preparation of TEA sensors and antimicrobial agents. Finally, the possible enhancing mechanism and potential antimicrobial mechanism were researched. [Display omitted]