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Syntheses, crystal structures and Hirshfeld surface analyses of bis-(2-mercaptobenzimidazole)-bromo- and iodo-copper(I) complexes.

ABSTRACT: The title complexes, bromidobis(2,3-dihydro-1H-1,3-benzodiazole-2-thi-one)copper(I), [CuBr(C₇H₆N₂S)₂] (1), and bis(2,3-dihydro-1H-1,3-benzodiazole-2-thione)iodidocopper(I) acetone monosolvate, [CuI(C₇H₆N₂S)₂]·CH₃COCH₃ (2), were prepared by the reaction of copper(I) bromide/iodide with 2-mercaptobenzimidazole. Both complexes have mononuclear structures with the copper atom coordinated by two 2-mercaptobenzimidazole mol-ecules via their S atoms and one halide atom in an approximate trigonal-planar arrangement. In their extended structures, N-H⋯S hydrogen bonds and π-π contacts are found in both complexes; as a result of the acetone solvent mol-ecule in (2), N-H⋯O contacts are also observed. Hirshfeld surface analyses were carried out to aid in the visualization of these inter-actions, which showed that H⋯H contacts contribute 34.6% for (1) and 34.1% for (2) to the overall surface, followed by contributions from H⋯S/S⋯H, H⋯C/C⋯H and C⋯C contacts, respectively. As expected, H⋯O/O⋯H contacts are observed only in (2). The IR and ¹H and ¹³C NMR spectra of (1) and (2) are described.

SUBMITTER: Chooto P

PROVIDER: S-EPMC9069520 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Syntheses, crystal structures and Hirshfeld surface analyses of bis-(2-mercaptobenzimidazole)-bromo- and iodo-copper(I) complexes.

Chooto Pipat P Saithong Saowanit S Aemaeg Weena W Vataporn Siriwan S Pakawatchai Chaveng C Innuphat Chalermpol C Duangthong Supunnee S Puetpaiboon Walailak W

Acta crystallographica. Section E, Crystallographic communications 20220426 Pt 5

The title complexes, bromidobis(2,3-dihydro-1H-1,3-benzodiazole-2-thi-one)copper(I), [CuBr(C7H6N2S)2] (1), and bis(2,3-dihydro-1H-1,3-benzodiazole-2-thione)iodidocopper(I) acetone monosolvate, [CuI(C7H6N2S)2]·CH3COCH3 (2), were prepared by the reaction of copper(I) bromide/iodide with 2-mercaptobenzimidazole. Both complexes have mononuclear structures with the ...[more]

PMID: 35547796

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Project description:The structures and Hirshfeld surface analysis of three salts of 1-(4-nitro-phenyl)-piperazine are discussed. In 4-(4-nitro-phen-yl)piperazin-1-ium salicylate (C10H14N3O2 +·C7H5O3 -), there are strong hydrogen bonds between cation and anion and the 4-nitro-phenyl substituent occupies an equatorial position in the piperazinium ring. The cation and anion are linked together by supra-molecular inter-actions [graph-set notation of hydrogen bonding (6) propagating in the a-axis direction]. Additionally, there is π-π stacking involving the salicylate anion and the piperazinium cation in adjacent asymmetric units as well as a C-H⋯π inter-action between a hydrogen atom on the piperazine ring and the phenyl ring within the salicyclate anion. In bis-[4-(4-nitro-phen-yl)piperazin-1-ium] bis-(4-fluoro-benzoate) trihydrate (2C10H14N3O2 +·2C7H4FO2 -·3H2O), there are two cations, two anions, and three water mol-ecules of solvation in the asymmetric unit, all linked by hydrogen bonds [graph-set notation of hydrogen bonding R 2 2(20) between adjacent cations and R 3 3(9) between a cation and its adjacent anion]. In the anion, the 4-nitro-phenyl ring occupies an axial substitution position in the piperazinium ring, which is relatively rare. Within the asymmetric unit, the phenyl groups in the cations show an offset π-π inter-action. Additionally, there is a C-H⋯π inter-action between a hydrogen atom on the phenyl ring within a cation and the phenyl ring within an anion. In 4-(4-nitro-phen-yl)piperazin-1-ium 3,5-di-nitro-benzoate (C10H14N3O2 +·C7H4N2O6 -), there is a strong N-H⋯O hydrogen bond linking the cation and anion and the 4-nitro-phenyl ring occupies an axial substitution position in the piperazinium ring, as seen in the previous structure. In the crystal, the cation and the anion form a complex three-dimensional hydrogen-bonded array involving R 2 2(8), R 4 4(12) and R 4 4(20) rings propogating in the a-axis direction. The nitro-phenyl group is disordered with occupancies of 0.806 (10) and 0.194 (10).

Dataset Information

Syntheses, crystal structures and Hirshfeld surface analyses of bis-(2-mercaptobenzimidazole)-bromo- and iodo-copper(I) complexes.

Publications

Syntheses, crystal structures and Hirshfeld surface analyses of bis-(2-mercaptobenzimidazole)-bromo- and iodo-copper(I) complexes.

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