Synthesis, Structure, Thermal Analysis, Biological Activity And Quantitative Theory Calculation Of Benzoylthiourea Derivatives

A series of acylthioureas had been sysnthesized. These compounds contained Cl atom, pyrimidine ring and thiourea group, which could increase the biological activity of the pesticides. These compouds were synthesized as follws:Powder:Ⅰ:N-(o-chloromethylbenzoyl)-N’-(pyrimidine amino) thioureaⅡ:N-(o-chloromethylbenzoyl)-N’-(4,6-dimethoxylpyrimidin-2-yl) thioureaⅢ:N-(o-chloromethylbenzoyl)-N’-(4,6-dimethylpyrimidin-2-yl) thioureaⅣ:Ⅳ:N-(o-chloromethylbenzoyl)-N’-(2,4-dichloro phenyl) thioureaⅤ:4,4’-bis(3-N-o-chloromethyl thioureido)-diphenylamineⅥ:4,4’-bis(3-N-o-chloromethyl thioureido)-diphenyloxideⅦ:N-(o-chloromethylbenzoyl)-N’-(2,4-dinitrophenyl amino) thioureaⅧ:[methylbenzoyl [(1-thia-3-nitrogen) thiazole]] and [[3-(o-methyl thriphenyl)-(2-oxo-4-nitrogen) cotrimoxazole] and (1-thia-5-nitrogen) thiazole]Crystal:Ⅰ:N-(o-chloromethylbenzoyl)-N’-(pyrimidine amino) thioureaⅡ:N-(o-chloromethylbenzoyl)-N’-(4,6-dimethoxylpyrimidin-2-yl) thioureaVIII:[methylbenzoyl[(1-thia-3-nitrogen) thiazole]] and [[3-(o-methyl thriphenyl)-(2-oxo-4-nitrogen) cotrimoxazole] and (1-thia-5-nitrogen) thiazole]Polymermetal complex:Cu(C16H16N2OS)2ClSeven kinds of compounds (Ⅰ～Ⅶ) had been characterized by FT-IR and elemental analysis. And four kinds of compounds (Ⅳ～Ⅶ) had been characterized by NMR. Besides, all single crystals were characterized by bruker smart apex Ⅱ. CCD. What’s more, The Cp(Specific Heat Capacity) of the materials was measured by Micro-DSC Ⅲ. Standard molar enthalpy of combustion and standard molar enthalpy of formation of the compounds (Ⅰ～Ⅷ) also had been characterized by IKA C5000 bomb calorimeter. The thermal decomposition behavior of the compounds was studied by the DSC techniques.On the basis sets of HF/6-31 and B3LYP/6-31, the Gaussian 03W software was used to optimize geometries (Ⅰ ～ Ⅳ). The bond distances, bond angles, IR freguencies were compared with the experimental values and the theoretical values. Then the atomic charges, HOMO, LUMO and NBO of the compounds (Ⅰ～Ⅳ) were discussed.In order to explore the funtion of thiourea compounds, the mungbean sprout was chosen as the test object. The concentration of thiourea in drug is the main effect on the activitives of plant growth as results.