Fluorescent triphenylamine derivative: Theoretical design based on reduced vibronic coupling
Fluorescent triphenylamine derivative: Theoretical design based on reduced vibronic coupling
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DOI：
10.1016/j.cplett.2014.10.004
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发表时间：
2014-11-05
影响因子：
2.8
通讯作者：
Tanaka, Kazuyoshi
中科院分区：
文献类型：
--
作者：
Kameoka, Yuichiro;Uebe, Masashi;Tanaka, Kazuyoshi
设计了一种含有单碳硼烷的三苯胺衍生物，通过考虑非荧光母体化合物中的电子振动耦合来显示荧光。非对角振动耦合常数，其中管理的非辐射跃迁的速率常数，减少。基于电子振动耦合密度的分析，这种减少是由于这样的事实，即最高占据分子轨道（HOMO），这是本地化的未取代的三苯胺，成为部分离域的monocarborane的衍生物，而最低未占据分子轨道（LUMO）强烈本地化的三苯胺。这提出了一种用于抑制发光材料中的非辐射衰减的设计原理。(C)2014爱思唯尔有限公司版权所有。
A triphenylamine derivative containing monocarborane was designed to exhibit fluorescence by considering vibronic couplings in the non-fluorescent parent compound. Off-diagonal vibronic coupling constants, which govern the rate constant of non-radiative transitions, were reduced. Based on analysis of vibronic coupling densities, this reduction was attributed to the fact that the highest occupied molecular orbital (HOMO), which is localized on the unsubstituted triphenylamine, became partly delocalized to monocarborane in the derivative, while the lowest unoccupied molecular orbital (LUMO) was strongly localized on triphenylamine. This suggests a design principle for the suppression of non-radiative decay in light-emitting materials. (C) 2014 Elsevier B.V. All rights reserved.