Study On Synthesize, Character And Quantum Chemistry Simulation

In this paper, we have designed and synthesized a series of pyrimidine compounds, tested their structure, and explored their characteristics using quantum chemical calculation. They provide helpful information for the further studies on these compounds.1. We synthesed six novel structural pyrimidine compounds and got three new crystal structures. EA, IR, UV, NMR spectroscopy have been used to characterize the compounds. 2-hydroxybenzoic acid-2-amino-4, 6-dimethylpyrimidine and benzoic acid-2-amino-4, 6-dimethylpyrimidine with co-srystal structure were calculated by quantum chemical calculation using CASTEP method, the energy band structure, density of states and spectral properties of them were analyzed. The theory calculated and experimental results were compared for further study of these compounds provided useful information of the micro-structure.2. Using 2-amino-4, 6-dimethylpyrimidine, 2-thiol -4, 6-dimethylpyrimidine, 4-methyl-6-phenylpyrimidin-2-amine and 1-(4, 6-dimethyl-2-aminopyrimidine)-3- benzene (base) reacted with transitional metal synthesizing a series of metal complexes. Analyzing employed IR,UV,NMR methods,concluding microstructure with saturation way, to expand the scope of application of these compounds and to provide useful information and data. For 1-(4, 6-dimethyl-2- aminopyrimidine)-3- benzene (base) and its complex, tesed their fluorescency characters, and deduced microstructure.3. Synthesized four new structural compounds: 2-amino-4, 6-dimethylpyrimidine reacted with benzamides, benzsulfamides N-(4, 6-dimethylpyrimidin-2-yl) benzamide, 4-chloro-N-(4, 6-dimethylpyrimidin-2-yl) benzamide. The conditions of their synthesis were explorated. EA, IR and UV were used for structural characterization.4. Synthesized three new Schiff base structures, two urea nitrogen and benzene compounds, and got their crystal structure, carried out a structural analysis. In addition, descriped the crystal structure of benzoic acid, using the quantum chemical calculation of their nature to peculate the corresponding projections.