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Density functional theory (DFT) of quantum chemistry method was employed to investigate proton transfer reactions of 8-hydroxyquinoline (8-HQ) monomers and dimers. By studying the potential energy curves of the isomerization, the most possible reaction pathway was found. The total energy of 8-hydroxyquinoline was lower than that of quinolin-8(1H)-one, whereas the order was reversed in dimers. The findings explained the contrary experimental phenomena. The minimum reaction barrier of intramolecular proton transfer was 47.3 kJ/mol while that in dimer was only 25.7 kJ/mol. Hence it is obvious that proton transfer reactions of 8-HQ monomer have a considerable rate but it is easier to proceed for 8-HQ dimer than monomers. It implied that the hydrogen bond played an important role in depressing the activation energy of reaction. The mechanism of the tautomerization was discussed on the basis of theoretical results. 相似文献
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并五苯作为典型的空穴传输材料一直是人们研究的热点. 本文在密度泛函理论框架下结合Marcus理论重点讨论了并五苯-Au体系四种异构体的传输性质,从分子内重组能、转移积分和空穴传输速率三个角度研究了Au原子的引入对并五苯传输性质的影响. 计算结果显示,Au原子的引入使并五苯的重组能贡献主要由C-C单双键的伸缩振动转变为Au原子与并五苯之间的拉伸振动,并且这种拉伸振动随着Au原子从中心到边缘逐渐加强. 此外,Au原子的引入对分子间的转移积分也产生了一定的影响,造成了相对小的转移积分值,分析得出是由分子构型和轨道分布两方面共同作用的结果. 相似文献
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依据Marcus理论, 在密度泛函理论水平下对咔唑衍生物Dibenzo[2,3: 5,6]pyrrolizino[1,7-bc]indolo-[1,2,3-lm]carbazole(DiPICz)的电子结构和传输性质进行系统研究. 计算结果表明, DiPICz的电子迁移率(5.81×10-2 cm2·V-1·s-1)反常地高出空穴迁移率(6.02×10-4 cm2·V-1·s-1)2个数量级, 表明稠合修饰可能是一种潜在的转变传输材料极性的手段. 分析发现, 导致DiPICz具有较好电子传输性质的原因在于相对较小的电子重组能和较好的晶体堆积方式. 在其鱼骨型堆积的晶体中, 存在着滑移的π-π及边对面的 CH…N和CH…π相互作用. 这些相互作用由于形成二维的电荷传输通道, 从而在电子传输中起着重要作用. 相似文献
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