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The photochromic mechanism of 1-phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3- pyrazine)-pyrazole-5-one has been investigated using the density functional theory(DFT). The solvent effect is simulated using the polarizable continuum model(PCM) of the self-consistent reaction field theory. According to the crystal structure of the title compound, an intramolecular proton transfer mechanism from enol to keto form was proposed to interpret its photochromism. Bader's atom-in-molecule(AIM) theory is used to investigate the nature of hydrogen bonds and ring structures. Time-dependent density functional theory(TDDFT) calculation results show that the photochromic process from enol to keto form is reasonable. The conformation and molecular orbital analysis of enol and keto forms explain why only intramolecular proton transfer is possible. The results from analyzing the energy and dipole moments of enol form, transition state and keto form in the gas phase and in different solvents have been used to assess the stability of the title compound. 相似文献
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采用静电纺丝技术制备了柔性煤基碳纳米纤维(CBCNFs)。利用低温等离子体技术对CBCNFs进行改性,并将改性后的CBCNFs作为还原剂与KMn O4反应,以实现Mn O2的原位还原负载制备CBCNFs/Mn O2复合材料。通过X射线衍射、扫描电镜和透射电镜等手段对复合材料的结构与形貌进行了表征;另外,研究了其作为柔性超级电容器电极材料的性能。结果表明,KMn O4∶CBCNFs=2∶1(质量比)条件下制备的复合材料(CBCNFs/Mn O2-2)具有良好的电化学性能。在0.1A·g-1电流密度下,CBCNFs/Mn O2-2的比电容高达118F·g-1,为CBCNFs比电容(26F·g-1)的4.5倍,在1A·g-1电流密度下,循环1000次后比容量保持率为97%,表现出良好的循环稳定性。 相似文献
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介绍一个涵盖有机合成、药物化学与仪器分析等学科的研究探索型综合实验,本实验选择具有抗癌、抗菌、抗糖尿病和抗病毒活性的喹喔啉酮类烯胺酮分子作为合成与研究对象,首次使用可循环的酸性树脂Amberlyst15为非均相催化剂,在可见光的协同催化下,利用Mannich反应一步合成喹喔啉酮类JNK3 (c-Jun N-terminal kinase 3)抑制剂。本实验取材于学科前沿热点且已有较多验证的研究前沿成果,不仅有助于学生可以学习到经典Mannich反应的实验操作方法,巩固了专业知识的理解,同时也紧跟时事,学习非均相催化和光催化的相关知识,结合拓展阅读,提高了他们的探索创新意识。建议纳入本科高年级和研究生低年级的综合化学实验课程。 相似文献
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