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本文采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法对一系列具有π共轭结构的二氢卟吩类光敏剂进行了理论模拟研究,计算了此类衍生物的吸收光谱特征、分子内电荷分布特点以及三重激发态特性。结果显示,在二氢卟吩大环结构中共轭引入给电子芳香基团(对甲氧基苯基),可使化合物(B2)的Q带吸收发生红移,分子内负电荷聚集增强,减小单重态-三重态能级差(ΔEST),有利于发生系间窜越,使单线态氧产量增加,导致强效的肿瘤生长抑制。并且在B2分子大环中心配合Pd原子会进一步减小ΔEST。因此,对于二氢卟吩类光敏剂,引入给电子共轭基团并配合金属原子是提高其PDT治疗效果的有效改进策略。 相似文献
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The electroless Ni-P-carbon nanotubes composite plating was studied on the copper substrate. Metallurgical microscope, scanning electronic microscope, X-ray diffractometer and micro hardness tester were used to study the structure, constitution and performance of the electroless Ni-P-carbon nanotubes composite deposit. Experiential results show that, with the increment of carbon nanotubes content in electroless plating solution, the grain size on the sample surface decreases whereas the density of grains and the hardness for composite deposit increases. Moreover, adding carbon nanotubes not only improves the degree of crystallization for the composite deposit but also helps their transformation from the amorphous state to the nanocrystal state. 相似文献
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