Synthesis, structural characterization, thermal analysis, and DFT calculation of a novel zinc (II)-trifluoro-β-diketonate 3D supramolecular nano organic-inorganic compound with 1,3,5-triazine derivative

A sonochemical method was used to synthesize a novel nano-structure of a zinc(II) organic-inorganic compound [Zn(dapt)(2)(ttfa)(2)] (1) [dapt = 2,4-diamino-6-phenyl-1,3,5-triazine and ttfa = 2-thenoyltrifluoroacetonate]. The new nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction, elemental analysis, and thermal analysis. The single-crystal X-ray structure shows that 1 is a discrete coordination compound. Strong intra- and intermolecular hydrogen bonds are observed in the structure with the latter forming chains of molecules running parallel to (no). The chains are further extended into a three-dimensional supramolecular structure by intermolecular C-F center dot center dot center dot pi It interactions between trifluoromethyl and triazine moieties. The coordination number of the zinc(II) ion is six (ZnN2O4), and the coordination sphere is tetragonally elongated octahedral. The structure of the title complex was optimized by DFT calculations. (C) 2016 Elsevier B.V. All rights reserved.