The effect of partial substitution of chloride by bromide in the 0-D hybrid material (C4H12N2)[CuCl4]·2H2O: Structural, vibrational, thermal, in silico and biological characterizations

• Published in: Journal of coordination chemistry Vol. 75; no. 19-24; pp. 2628 - 2645
• Main Authors: Derbel, Marwa Abid, Jlassi, Raja, Roisnel, Thierry, Badraoui, Riadh, Krayem, Najeh, Al-Ghulikah, Hanan, Rekik, Walid, Naïli, Houcine
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 17.12.2022; Taylor & Francis Ltd
• Subjects: Anticancer properties; Antiinfectives and antibacterials; biological activity; Chloride; Chlorides; Copper; crystal structure; Crystallography; Crystals; Diamines; Hybrid material; Hybrid systems; Hydrogen bonds; in silico; Microorganisms; Single crystals; supramolecular; Thermal decomposition; Transition metals; Water chemistry
• ISSN: 0095-8972; 1029-0389
• DOI: 10.1080/00958972.2022.2157722

A new organic-inorganic hybrid material with copper(II) as the transition metal, piperazine as the organic component and mixed bromide/chloride as halide ions, (C 4 H 12 N 2 )[CuBr 4 ] 0.42 [CuCl 4 ] 0.58 ·2H 2 O (1), has been prepared and crystallographically investigated by single-crystal X-ray diffraction. Unlike the parent chloride or bromide-based materials which adopt the monoclinic system, this mixed halide hybrid material crystallizes in the space group Pnma of the orthorhombic system with the following parameters: a = 12.3496(6) Å, b = 16.3147(11) Å, c = 6.4415(3) Å, V = 1397.83(12) Å 3 and Z = 4. Its 0-D crystal packing is built of isolated entities, a copper(II) ion surrounded by four chloride/bromide ions [CuBr 4 ] 2- and [CuCl 4 ] 2- , a diprotonated diamine (C 4 H 12 N 2 ) 2+ and free water molecules. Additionally, these entities are linked through different types of intermolecular hydrogen bonds N-H...Br, N-H...Cl, N-H...Ow, Ow-H...Br, Ow-H...Cl, and weak non-covalent interactions C-H...Br and C-H...Cl [Ow = water oxygen]. The thermal decomposition of the precursor proceeds through four stages leading to copper(II) oxide as a final product. The title compound possesses antimicrobial and anti-tumoral effects comparable to two previously described compounds, as assessed by in silico examinations. Compound 1 inhibited in a dose dependent manner, the proliferation of gram negative and positive bacteria and exhibited a microbial lipase inhibition from Candida rugosa.