| 一种双功能异噁唑酰腙的晶体结构、电子光谱、抑菌活性及其量化计算 |
| Synthesis, Crystal Structure, Electronic Spectroscopic Properties, Antibacterial Activity and Quantum Calculation of A New Bi-functional Isoxazole-acylhydrazone |
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| 摘要: 以水杨醛和5-甲基-4-异噁唑甲酰肼为原料，于中温混合溶剂热体系中合成出标题化合物水杨醛-5-甲基-4-异噁唑甲酰腙[C12H11O3N3，3]，用单晶X-射线衍射(XRD)、紫外及荧光和热重分析等实验方法对其进行了表征。结果表明，晶体属正交晶系，Pna21空间群。晶胞参数：a=1.287 83(6) nm，b=1.131 08(6) nm，c=0.865 35(4) nm，V=1.260 5 nm3，Z=4。标题物3的水溶液在486 nm处呈现一强蓝色荧光发射峰，可归属于激发态分子内质子转移电荷发光；同时，标题物3对枯草芽孢杆菌、铜绿脓杆菌、大肠杆菌和金黄色葡萄球菌等都有明显的抑菌活性；分子的静电势图(EPM)再现其具有较强的广谱抗菌活性。 |
| 关键词: 5-甲基-4-异噁唑甲酰肼 荧光 抑菌活性 量化计算 |
| 基金项目: |
| Abstract: The title compound was synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with salicylaldehyde in ethanol. The structure and the physiochemical properties of bi-functional isoxazole-acyl hydrazone 3 were characterized by thermogravimetric analysis, UV-Vis spectrum and density functional theory (DFT) calculation. The single crystal structure was determined by X-ray diffraction analysis. The results demonstrate the crystal belongs to orthorhombic, space group Pna21 with cell constants: a=1.287 83(6) nm, b=1.131 08(6) nm, c=0.865 35(4) nm, V=1.260 5 nm3, Z=4. The absorption and fluorescence properties of compound 3 in water were investigated in detail, respectively. The results show that the title compound gives rise to a strong blue fluorescence with a peak at 486 nm, which is attributed to excited state intramolecular proton transfer (ESIPT). The biological activities of the title compound were also investigated.The results indicate that this compound has certain antibacterial activity toward Bacillus subtilis, Pseudomonas aeruginosa, Escherichia coli and Staphylococcus aureus. Electrostatic potential map supports its broad-spectrum antibacterial activity. CCDC: 730913. |
| Keywords: 5-methyl-4-isoxazole formyl hydrazone salicylaldehyde fluorescence property antibacterial activity quantum calculation |
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| 金燕仙,钟爱国,戴国梁,潘富友,葛昌华,杨健国.一种双功能异噁唑酰腙的晶体结构、电子光谱、抑菌活性及其量化计算[J].无机化学学报,2010,26(4):657-662. |
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