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As can be seen, the DEg values decreased with an increase in the number of dicarbazolyl triphenylethylene substituents. Therefore, compounds 3B-TPA and 1B-TPA exhibited the narrowest energy band gap and the widest energy band gap, respectively. HOMO values ranged from 5.12–5.19 eV. The HOMO values also depended on the number of the dicar-bazolyl triphenylethylene substituents: the larger the number, the smaller the HOMO value. However, LUMO values ranged from 2.37–2.38 eV and were very close to each other.
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xltuseu

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笔墨轻点: 金币+10, 翻译EPI+1, ★★★★★最佳答案 2014-11-08 12:47:16
可以看出,DEG的值随着二咔唑基-三苯乙烯取代基数目增加而减少。因此,化合物3B-TPA和1B-TPA分别表现出最窄和最宽的能带。最高已占轨道(HOMO)能量值在5.12-5.19eV。HOMO的数值取决于二咔唑基-三苯乙烯取代基数目:取代基数目越多,HOMO值越小。然而最低未占轨道(LUMO)值在2.37–2.38 eV且互相几无差别。
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