理论探究碳硼烷的引入对铂配合物电子结构和光物理性能的影响
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- 英文论文题名：The electronic structures and photophysical properties of platinum complexes:the influence of the carborane
- 论文作者：张文婷 ; 徐燕燕 ; 申伟
- 英文论文作者：Wenting Zhang ; Yanyan Xu ; Wei Shen ; Chemistry and Chemical Engineering ; Southwest University
- 年：2016
- 作者机构：西南大学化学化工学院;
- 论文关键词：碳硼烷 ; 密度泛函理论 ; 含时密度泛函理论 ; 磷光效率
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：O641.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：417k
- 原文格式：D
- 会议级别：全国
摘要
碳硼烷由于其独特的笼状结构和超强的吸电子性越来越受到人们的关注。~([1])本文采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)的方法探究了碳硼烷的引入对铂配合物电子结构和光物理性能的影响。~([2])计算结果表明,相对于典型的强吸电子基三芳基硼和强供电子基三苯胺,~([3])碳硼烷的引入不仅使得铂配合物的发射波长发生更为显著的蓝移,同时其磷光量子产率也得到了显著的提高(如图1)。为了更好的阐述辐射衰变过程,我们分别计算了S_n和T_1态的能量差△E(S_n-T_1)和自选轨道耦合矩阵元〈T_1|H_(SOC)|S_n>以及S_0-S_n的跃迁偶极矩μ(S_n)这三个主要的影响因素。此外,我们也根据能系定律探讨了非辐射衰变过程。这些结论不仅很好的解释了结构与性质的关系,同时也为今后实验上设计高效蓝色磷光OLED材料提供了很好的理论指导。
Carboranes have attracted increasing interest in the scientific community due to their remarkable structures and strong electron-withdrawing abilities.In this article,the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods were adopted to explore the influence of carborane on electronic structures and photophysical properties.Compared with the introduction of triphenylamine and triarylboryl,introducing carborane led to significant blue-shifted emission band and obviously-higher electroluminescent efficiency.To better elucidate the radiative decay,three main factors,the singlet-triplet splitting energies ΔE(S_nT_1),the spin-orbit coupling(SOC) matrix elements 〈T_1|H_(SOC)|S_n〉 and transition dipole moment μ(S_n) for S_0-S_n transitions were calculated.Moreover,according to the energy gap law,the non-radiative decay processes was estimated.These findings successfully illustrated the structure-property relationship and provided a valuable theoretical guide for designing blue highly-efficient OLED materials in the future.
Carboranes have attracted increasing interest in the scientific community due to their remarkable structures and strong electron-withdrawing abilities.In this article,the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods were adopted to explore the influence of carborane on electronic structures and photophysical properties.Compared with the introduction of triphenylamine and triarylboryl,introducing carborane led to significant blue-shifted emission band and obviously-higher electroluminescent efficiency.To better elucidate the radiative decay,three main factors,the singlet-triplet splitting energies ΔE(S_nT_1),the spin-orbit coupling(SOC) matrix elements 〈T_1|H_(SOC)|S_n〉 and transition dipole moment μ(S_n) for S_0-S_n transitions were calculated.Moreover,according to the energy gap law,the non-radiative decay processes was estimated.These findings successfully illustrated the structure-property relationship and provided a valuable theoretical guide for designing blue highly-efficient OLED materials in the future.
引文
[1]Lee,Y.H.;Park,J.;Jo,S.J.;Kim,M.;Lee,J.;Lee,S.U.;Lee,M.H.Chemistry-A European Journal 2015,21:2052-2061.
[2]Luo Y,Xu Y,Tian L,Zhang W,Li M,Shen W.Inorganica Chimica Acta 2015,435:109-116.
[3]Zhang L,Tian L,Li M,He R,Shen W.Dalton Transactions 2014,43:6500-6512
[2]Luo Y,Xu Y,Tian L,Zhang W,Li M,Shen W.Inorganica Chimica Acta 2015,435:109-116.
[3]Zhang L,Tian L,Li M,He R,Shen W.Dalton Transactions 2014,43:6500-6512
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