Study On The Struture-property Relationship Of The Triazol And Pyrimidyl Hetrocyclic Compounds

In the fields of Fine Chemicals, such as pesticide, medicine, dyestuff, etc., hetrocyclic compounds containing nitrogen play an important role, and have been the focus of the research for many years. In order to investigate the structure-activity relationship of these compounds, two species, 17 hetrocyclic compounds containing nitrogen were chosen as the objects to be studied with HF DFT-B3LYP and SCRF methods in Gaussian03 package at levels of 6-311G and 6-311G* sets. The compounds' structures are optimized. Data of the bond distance, bond angle, dihedral angle, atomic net charge, and the orbital energy were obtained. The structural characters and structure-activity relationships were analyzed according to the calculation results. IR spectrums of the compounds were also calculated to be compared with the experimental results.Through the theoretical analysis on the derivatives of the triazolone and pyrimidyl amine, their stable structures were obtained. Proper quantum methods used to calculate the compounds were chosen. The study provides theoretical directions for the synthesis of new compounds based on these derivatives of the triazolone and pyrimidyl amine.The quantum chemistry study on the N'-(substituted pyrimidin-2-yl) -N-substituted Formyl Thioureas and the thiourea derivatives of 1,2,4 -triazol-5-one(-thione) shows: (1) There is close relationship between the active groups of the compounds and their activities; ( 2) The calculated results are in good agreement with the experimental ones, which reflect the structure-activity relationship very well; (3 ) The study provided the theoretical background and appropriate quantum-chemical method for the design of new bactericides.