Crystal structure, microbiological activity and theoretical studies of Ag(I) and Cu(I) coordination polymers with 1,1‿(butane-1,4-diyl)bis(3-methylimidazoline-2-thione) ligand

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• 作者：Azizolla Beheshti^a ; ^{a.beheshti@scu.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Susan Soleymani Babadi^a ; Kimia Nozarian^a ; Fariba Heidarizadeh^a ; Narges Ghamari^a ; Peter Mayer^b ; Hossein Motamedi^c
• 关键词：Coordination polymers ; Non-covalent bonds ; Molecular-docking investigation ; In vitro antibacterial activity ; Crystal structures
• 刊名：Polyhedron
• 出版年：2016
• 出版时间：28 May 2016
• 年：2016
• 卷：110
• 期：Complete
• 页码：261-273
• 全文大小：5218 K

文摘

Reaction of 1,1′-(butane-1,4-diyl)bis(3-methylimidazoline-2-thione) (bbit) with appropriate silver(I) and copper(I) salts at room temperature leads to the formation of {[Ag(μ₂-bbit)](BF₄)}_n (1) and {[Cu₂(μ-bbit)₃](PF₆)₂}_n (2) coordination polymers. These compounds have been fully characterized by using the single crystal X-ray diffraction, XRPD, TGA, elemental analysis, infrared spectroscopy, antibacterial activity and molecular docking studies. Crystal structure of (bbit) shows that the molecule has a center of symmetry lies at the mid-point of the (CH₂)₄ spacer between the two imidazole-2-thione rings. In the cationic 3D structure of 1, silver atom has a distorted tetrahedral coordination geometry and each of the centrosymmetric μ₂-bbit ligands with an anticonformation bridging two crystallographically related silver atoms to form a double-bridged Ag(μ₂-S)₂Ag core as a basic building block. Coordination mode of the bbit ligands and geometry around the metal ions in polymers 1 and 2 are different. Each of the copper atoms in 2 has a trigonal planar CuS₃ environment and μ-bbit act as a bridging bidentate ligand, so that two of the CuS₃ motifs are interconnected by a pair of μ-bbit ligands through the thione sulfur atoms to generate a 22-membered [Cu₂(μ-bbit)₂]²⁺ ring. The adjacent [Cu₂(μ-bbit)₂]²⁺ cores are linked by a single μ-bbit ligand to form a 1D chain structure. Additionally, the adjacent 1D chains are extended into a non-covalent 3D network structure by the intermolecular PF…H hydrogen bonds. The in vitro antibacterial studies of bbit, polymers 1 and 2 showed that, polymer 1 was able to inhibit growth of the tested bacteria, whereas the bbit ligand has a weak and polymer 2 showed no antibacterial activity against these bacteria.