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

Reddy, K Hussain; C, Phanimala ; Panchangam, Murali Krishna; G N, Anil Kumar


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 C2h 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 dnorm (-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.


3,5-Dimethyl-4H-1,2,4-triazole, Octamolybdate, Triclinic system, Hirshfeld surface analysis

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