Crystal structure, thermal stability and theoretical investigation on four 1,3-bis(1,2,4-triazol-1-yl)propane-based copper(II) complexes |
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| Authors: | En-Cui Yang |
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| Affiliation: | College of Chemistry and Life Science, Tianjin Key Laboratory of Structure and Performance for Functional Molecule, Tianjin Normal University, Tianjin 300387, PR China |
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| Abstract: | Self-assembly of flexible 1,3-bis(1,2,4-triazol-1-yl)propane (btp), inorganic Cu(II) salt and rigid benzene-based carboxylate coligand generates four complexes, {[Cu(btp)2(CH3OH)(H2O)]·H2O·2ClO4}n (1), {[Cu(btp)(Hbtc)2]·0.5H2O}n (2), [Cu(btp)2(H3btea)2]n (3), and [Cu(btp)(nb)2] (4) (H3btc = 1,3,5-benzenetricarboxylic acid, H4btea = 1,2,4,5-benzenetetracarboxylic acid, Hnb = p-nitrobenzoic acid), which are fully structural characterized by single-crystal X-ray crystallography, elemental analysis, IR, and TG-DTA techniques. Structural determinations reveal that the polymeric two-dimensional (2D) Cu-btp grid-like layer for 1, 1D linear single- and double-stranded chains for 2 and 3, as well as the discrete binuclear structure for 4, are jointly directed by the coordination polyhedrons of the Cu(II) ion and the exo-bidentate bridging btp core ligand with various conformations. The theoretical calculations suggest that the trans-trans btp is the most stable conformation, and the metal binding site is collectively determined by the electron density of N donors and the spatial orientation of the btp ligand. Unexpectedly, the polycarboxylate anions in 1-4 can only act as terminal coligands not popular bridging connectors. The thermal stability of the resulting complexes is also compared. |
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| Keywords: | Flexible ligand 1,3-Bis(1,2,4-triazol-1-yl)propane Theoretical calculation Thermal stability |
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