Elucidating the mechanism for light emission in donor-acceptor functionalized, symmetry-broken triaryl methyl radicals and polyradicals

阐明供体-受体官能化、对称性破缺的三芳基甲基自由基和多自由基的发光机制

• 批准号: 500226157
• 负责人: Professor Dr. Christoph Bannwarth
• 金额: --
• 依托单位: Institut für Organische Chemie III
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/500226157?language=en
• 关键词: Elucidating; mechanism; light; emission; donor

In this project, we will investigate and unravel the transitions in halogenated trityl radicals that lead to their photoluminescence. Theoretical calculations will be accompanied and validated by experiments. We will synthesize new donor-functionalized and asymmetric trityl radicals and polyradicals to open up otherwise symmetry-forbidden relaxation pathways. This will help us to understand the processes that lead to light emission and to develop high performance radical emitters with unprecedentedly short relaxation times and high photoluminescence quantum yields. To find systems with maximum performance, screening of differently substituted trityl radicals will be performed using quantum chemical calculations. Differently substituted radicals will be screened for fast decay rates using unrestricted simplified TD-DFT to identify systems with large oscillator strengths. Furthermore, we will determine the minimum energy of conical intersections between the D0 and D1-states to acquire information about non-radiative decay and transfer rates. For this purpose, we will developed an unrestricted version of the hole-hole-Tamm-Dancoff-approximated density functional theory method (hh-TDA).

在这个项目中，我们将研究和揭示导致其光致发光的卤化三烷基自由基的转变。理论计算将伴随并通过实验验证。我们将合成新的供体功能化和不对称的三烷基自由基和多自由基，以开辟其他对称禁止的弛豫途径。这将有助于我们理解导致光发射的过程，并开发具有前所未有的短弛豫时间和高光致发光量子产率的高性能自由基发射器。为了找到具有最大性能的系统，将使用量子化学计算来筛选不同取代的三烷基自由基。不同取代基将筛选使用无限制简化TD-DFT快速衰减率，以识别系统与大振荡器强度。此外，我们将确定D0和d1态之间的锥形相交的最小能量，以获得有关非辐射衰减和转移速率的信息。为此，我们将开发一种不受限制的孔-孔-坦姆-丹科夫近似密度泛函理论方法（hh-TDA）。