The Synthesis Of Nitrogen-containing Heterocyclic Acyl Thiourea Compounds, Crystal Structure, Biological Activity, Thermodynamic Properties And Quantum Chemical Study

Thiourea derivatives have been widely studied because of their broad antibacterial and sterilibzation properties. Metal ions as a kind of necessary trace elements for the growth of plants were introduced into thiourea derivatives, in order to achieve better biological activities.The specific heat capacity and quantum chemistry study on the heterocyclic nitrogen thioureas can help us to synthesis this series of compounds definitely and directly. Therefore, new applied breed can be designed on purpose and the research cost of bactericide can be reduced.In this paper, five kinds of compounds and another three kind of Cu(Ⅱ) complexs were synthesized as show below:Ⅰ: N- benzoyl-N'-(pymidin-2-yl)thioureaⅡ: N-ethoxylacyl-N'-(4,6-dimethxoyl-pymidin -2-yl)thioureaⅢ: N- benzoyl-N'-(4,6-dimethxoyl-pymidin-2-yl)thioureaⅣ: N-benzoyl-N'-(1,2,4-triazole-5-one-2-yl)thioureaⅤ: N-p-methxoylbenzoyl-N'-(4,6-dimethxoyl-pymidin-2-yl)thioureaComplex: Cu(L_Ⅱ)₂Cl₂Complex: Cu(L_Ⅱ)₂(NO₃)₂Complex: Cu(L_Ⅲ)₂Cl₂These compounds were determined by IR and elemental analysis and their single crystal structure were determined by X-ray diffraction. The bioactivity of the compoundsⅠ-Ⅴwere studied by microbe of Gibberella nicotiancola and Apple black fruit rot, and the effects of several compounds on wheat growth were studied. The relationship between the structure and the bioactivity has been discussed. The specific heat capacity of the compoundsⅠ-Ⅴwere determined within 243-345K by a microcalorimetry method, and their thermodynamic functions were obtained. The DSC and TG/DTG techniques were used to study the thermal behavior of these compounds. The experimental geometry of compoundⅠ-Ⅴwere used as the initial geometry and optimized with Gaussian 03W.The relationship between the atomic charges and coordination position were discussed.