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在B3LYP/6-31G(d)水平上对5,7′-(亚甲胺基)-二-8-羟基喹啉及其5种衍生物进行了几何构型全优化,探讨了喹啉不同位H被吸电子基团CN及羟基O被S原子取代对分子电离势(IP)、电子亲和势(EA)、电荷转移、前线轨道能量和电子光谱等性质的影响.用含时密度泛函理论(TD-DFT)计算了分子在气相及液相的吸收光谱,计算结果与实验值基本符合.取代基对5,7′-(亚甲胺基)-二-8-羟基喹啉锌分子的性质有较大影响.电子亲和势计算表明,该类化合物的电子亲和势较大,都是较好的电子传输材料.
The geometric configurations of 5,7 ’- (methyleneamino) -bis-8-hydroxyquinoline and its five derivatives were optimized at the B3LYP / 6-31G (d) level. The effect of position H on the properties of molecular ionization potential (IP), electron affinity (EA), charge transfer, frontier orbital energy and electronic spectra by the substitution of the electron-withdrawing group CN and hydroxyl O by S atom, (TD-DFT) was used to calculate the absorption spectra of the molecules in both gas phase and liquid phase. The calculated results are in good agreement with the experimental data. Substituents Substituents of 5,7 ’- (methyleneamino) The molecular nature has a greater impact.Electron Affinity calculations show that these compounds have large electron affinity and are good electron transport materials.