Study On The Synthesis, Characterization, Quantum, Thermodynamics And Bioactivity Of Tebuconazole And Its Metal Complexes

1-(4-Chloro-phenyl)-4,4-dimethyl-3-[1,2,4]triazol-1-ylmethyl-pentan-3-ol, namely tebuconazole, as the research object and the related transition metal complexes are synthesized, and characterized by means of X-ray diffractions, the element analysis, infrared spectrometry and so on. The composition and structure parameters of these compounds are determined. Next, the relationship between the structure and the activity of tebuconazole is discussed using quantum chemistry method, and the thermal decomposition behavior and the biological activity are also studied. Concrete research contents are as following:1) The tebuconazole and its metal complexes are synthesized, and characterized. The crystal structure determination indicated tebuconazole and its copper complexes belong to the monoclinic system, but silver complex belongs to the triclinic system.2) Through the quantum chemistry method, the relationship between the activity of the tebuconazole and the molecular structure, the electronic configuration and the front track energy is discussed.3) The intermolecular interactions of tebuconazole-water dimers is studied using the density functional theory under the 3-21G basis set (B3LYP method)4) The specific heat capacities of tebuconazole and its related metal complexes are studied by the means of Micro-DSC III microcalorimeter. The thermal decomposition behavior of those compounds are analyzed using the SDT thermal analysis.5) The bioactivity of tebuconazole and its complexes are analyzed. Antibacterial effects of different concentrations of those compounds to the Gibberella nicotiancola and Apple black fruit rot are tested. The results indicated that the 0.5mg/mL silver complex displays much superior sterilization capability than tebuconazole and other complexes. Moreover, wheat seed growth regulating activity of different concentrations of tebuconazole and its complexes are studied, which show that the copper complexe possesses better performance to the wheat seed growth than tebuconazole when the concentration is 100ppm and 10ppm.