当前位置: X-MOL 学术Org. Electron. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Influence of restricted rotation of small-sized substituent on phosphorescence efficiency for Pt(II) complexes: A theoretical investigation
Organic Electronics ( IF 3.2 ) Pub Date : 2018-06-30 , DOI: 10.1016/j.orgel.2018.06.051
Yafei Luo , Chunping Fu , Zhongzhu Chen , Jianping Hu , Zhigang Xu , Dianyong Tang

Herein, the radiative and non-radiative decay processes of six carborane-based Pt(II) complexes were explored with the help of the density functional theory and time-dependent density functional theory. In order to interpret the influence of non-metal heavy atoms on the phosphorescent quantum yields, the determined factors, i.e., the ZFS (zero-point filed splitting) parameters, radiative decay rate constants and photodeactivation mechanisms, were unveiled. The results indicate that the spin-orbital coupling effects can be slightly regulated via introducing the non-metal heavy atoms into the carborane. Also, the non-metal heavy atoms substituents could cause slightly decrease of the energy barriers between the 3ES and 3MC excited states, and thus, for Pt-6, a fast non-radiative decay process may occur. Moreover, compared with the Pt-1, the rotation of methyl in Pt-2 ∼ 5, can be effectively restricted with the aid of hydrogen bonding and halogen bonding, which is beneficial for obtaining small non-radiative decay rate constants. Accordingly, it provides a strategy for realizing the restriction of small group rotation to achieve the high-efficient phosphorescent emitters.



中文翻译:

小取代基的受限旋转对Pt(II)配合物磷光效率的影响:理论研究

在本文中,借助密度泛函理论和时变密度泛函理论,研究了六种基于碳硼烷的Pt(II)配合物的辐射衰变过程和非辐射衰变过程。为了解释非金属重原子对磷光量子产率的影响,揭示了确定的因素,即ZFS(零点磁场分裂)参数,辐射衰减速率常数和光灭活机理。结果表明,通过将非金属重原子引入碳硼烷可以稍微调节自旋轨道耦合效应。同样,非金属重原子取代基可能会导致3 ES和3 MC激发态之间的能垒稍微降低,因此对于Pt-6,可能会发生快速的非辐射衰减过程。而且,与Pt-1相比,借助于氢键和卤素键可以有效地限制甲基在Pt- 2〜5中的旋转,这对于获得小的非辐射衰变速率常数是有利的。因此,它提供了一种策略,用于实现对小组旋转的限制,以实现高效的磷光发射器。

更新日期:2018-06-30
down
wechat
bug