Synthesis, crystal structure, thermal analysis and molecular interactions of bis(3,5-dimethyl-3H-1,2,4-triazole)octamolybdate

Abstract

This paper describes the synthesis of {bis(3,5-dimethyl-3H-1,2,4-triazole)octamolybdate}(2:1) molecule by mixing bis(acetylacetonato)dioxo molybdenum(VI) and 3-(E)-{1-(furan-2-yl)ethylidene)amino]-1-phenylurea. The structure of the molecule was determined by using single crystal X-ray diffraction technique. Structure determination reveals that the title complex Mo₈O₂₆.2(C₄H₉N₃) contains two moieties namely an octamolybdate [Mo₈O₂₆] complex, and 3,5-dimethyl-1,2,4-triazole [2(C₄H₉N₃)] in the unit cell. The [Mo₈O₂₆] unit consists of two {Mo₄O₁₃} subunits linked together by bridging oxygen atoms with an approximate C_2h symmetry under Triclinic system, P space group with lattice parameters a = 10.1007(2), b = 10.3887(2), c = 13.0380(3) Å, α = 66.921(3) β = 69.466(3) γ = 62.892(2)°. The octamolybdate units are linked by methylmethanamine as chains via N-H…O interactions. The ¹H-¹H COSY NMR recorded in DMSO-d₆ spectral data indicates the absence of the coupling between the protons. The thermal analysis indicates that the complex is thermally stable. The Hirshfeld surface of the compound mapped with d_norm (-1.0 a.u. to 1.0 a.u.) and the deep red spot on the Hirshfeld surface depicts the formation of strong N-H···O hydrogen bond.