The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Mercapto-5-methylbenzimidazole( cas:27231-36-3 ) is researched.Computed Properties of C8H8N2S.Aslanidis, Paraskevas; Cox, Philip J.; Divanidis, Savvas; Tsipis, Athanassios C. published the article 《Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2》 about this compound( cas:27231-36-3 ) in Inorganic Chemistry. Keywords: copper propanebisphosphine halo heterocyclic thione complex preparation; crystal structure copper propanebisphosphine halo heterocyclic thione complex; DFT MO calculation copper halo propanebisphosphine complex interaction pyrimidinethione. Let’s learn more about this compound (cas:27231-36-3).
Reaction of Cu(I) chloride or bromide with equimolar amounts of the diphos ligand 1,3-propanebis(diphenylphosphine) and a heterocyclic thione (L) in MeCN/MeOH solvent afforded mononuclear complexes [CuX(dppp)(L)] with the diphosphine ligand acting as a chelating ligand. In contrast, Cu(I) iodide under the same conditions gave dimeric [Cu(μ-I)(dppp)]2, which contains doubly bridging iodo ligands. The structures of three complexes, namely, [CuCl(pymtH)(dppp)] (pymtH = 2-pyrimidinethione), [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2, were established by single-crystal x-ray diffraction. D. functional calculations at the B3LYP level of theory provided a satisfactory description of the structural, bonding, electronic, and related properties of the [CuX(PH3)2] and [CuX(1,3-pdp)] (1,3-pdp = 1,3-propanediphosphine) complexes and their dimers along with their associations with the pyrimidine-2-thione (pymtH) ligand. The interaction of the pymtH ligand with the Cu(I) metal center in these complexes corresponds to loose associations, the computed interaction energies predicted to be ∼20 kcal/mol for all complexes in the series. The bonding mechanism of the thione ligand with the Cu(I) metal centers involves both a σ-dative and π-back-bonding components. The coordination of the pymtH ligand is further stabilized by X···H-N bond formation being more pronounced in the chloro than in the iodo derivatives The Cu-X bond also is a composite bond involving σ- and π-dative bonding components. Most important is the presence of π-type MOs delocalized over the entire four-membered Cu(μ-X)2Cu ring, which supports a ring current and could probably account for the nearly equivalent Cu-X bonds in the rhombus. Also, all [Cu(μ-X)(PH3)2]2 dimers exhibit a σ-type MO corresponding to weak Cu···Cu interactions supporting through-ring intermetallic interactions, which seems to be responsible for the stabilization of the otherwise unstable antiarom. Cu(μ-X)2Cu ring.
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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem