Molecules Screening and Electronic Effects of N/C<inline-formula><alternatives><math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mover><mrow><mo>̿</mo></mrow><mrow><mtext>    </mtext></mrow></mover></math><graphic specific-use="big" xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="alternativeImage/C4756C6E-AC2C-41a2-9571-A09F4A11491C-M002.jpg"><?fx-imagestate width="4.99533367" height="2.96333337"?></graphic><graphic specific-use="small" xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="alternativeImage/C4756C6E-AC2C-41a2-9571-A09F4A11491C-M002c.jpg"><?fx-imagestate width="4.99533367" height="2.96333337"?></graphic></alternatives></inline-formula>O-based MR-TADF Materials with Narrow Blue Emission

ZHOU Aowei; ZHU Yanan; GUO Zhipeng; YIN Yongming; UTOCHNIKOVA Valentina; MENG Hong

doi:10.37188/CJL.20240222

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Molecules Screening and Electronic Effects of N/C

\overset{}{̿}

O-based MR-TADF Materials with Narrow Blue Emission

Theoretical Calculation and Spectral Analysis | 更新时间：2024-12-20

- Molecules Screening and Electronic Effects of N/C $\overset{}{̿}$ O-based MR-TADF Materials with Narrow Blue Emission
  增强出版
- Chinese Journal of Luminescence Vol. 45, Issue 12, Pages: 2045-2053(2024)
- 作者机构：
  
  1.深圳北理莫斯科大学材料科学系，广东深圳 518172
  2.罗蒙诺索夫莫斯科国立大学材料科学系，俄罗斯莫斯科 119991
  3.北京大学深圳研究生院新材料学院，广东深圳 518055
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China(12404460);GuangDong Basic and Applied Basic Research Foundation(2023A1515111072)
- DOI：10.37188/CJL.20240222
  CLC： O482.31
- Published：25 December 2024，
  
  Received：23 September 2024，
  
  Revised：09 October 2024，
- 稿件说明：
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周奥伟,朱亚楠,郭志鹏等.N/C̿ O体系窄带蓝光MR-TADF分子的结构筛选与电子效应[J].发光学报,2024,45(12):2045-2053.

ZHOU Aowei,ZHU Yanan,GUO Zhipeng,et al.Molecules Screening and Electronic Effects of N/C̿ O-based MR-TADF Materials with Narrow Blue Emission[J].Chinese Journal of Luminescence,2024,45(12):2045-2053.
周奥伟,朱亚楠,郭志鹏等.N/C̿ O体系窄带蓝光MR-TADF分子的结构筛选与电子效应[J].发光学报,2024,45(12):2045-2053. DOI： 10.37188/CJL.20240222.

ZHOU Aowei,ZHU Yanan,GUO Zhipeng,et al.Molecules Screening and Electronic Effects of N/C̿ O-based MR-TADF Materials with Narrow Blue Emission[J].Chinese Journal of Luminescence,2024,45(12):2045-2053. DOI： 10.37188/CJL.20240222.

Molecules Screening and Electronic Effects of N/C

\overset{}{̿}

O-based MR-TADF Materials with Narrow Blue Emission 增强出版

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摘要

基于高色纯度的优势多重共振热活化延迟荧光（MR-TADF）材料因其在高精度显示中的潜在价值而备受关注。本文以12，12-二甲基-4H-苯并［9，1］喹啉并［3，4，5，6，7-defg］吖啶-4，8（12H）-二酮（DQAO）为分子母核，通过引入电子性质不同的侧链基团并对其进行结构筛选和荧光性能评估，设计并评测了一组兼具窄谱带和深蓝光发射的潜力分子，提出了基于该类N/C

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2.28600001

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3.72533321

O体系的高性能发光材料的设计通式。该研究运用量子化学方法全面评估了74个目标分子的三重态-单重态能隙、荧光振子强度及发射光谱特性，通过基态-激发态结构重组能对发射光谱半峰宽（FWHM）进行有效近似，发现N对位取代电子受体有利于提高振子强度与降低重组能，而电子供体则倾向于降低三重态-单重态能隙。研究结果表明，调控N对位取代基元的电子性质将在显著降低MR-TADF分子的三重态-单重态能隙的同时，有效提升其振子强度，并得到理想的发射波长，从而实现高性能窄带发射特性。本研究不仅为MR-TADF分子的高效设计提供了新的分子设计思路和有效结构数据集，还为基于N对位优势和修饰基电子性质进一步优化荧光材料性能奠定了坚实的理论基础。

Abstract

Based on the advantages of high color purity， multi-resonance thermally a

ctivated delayed fluorescence （MR-TADF） materials have attracted significant attention for their potential value in high-precision displays. This work took 12，12-dimethyl-4H-benzo［9，1］quinolino［3，4，5，6，7-defg］acridine-4，8（12H）-dione （DQAO） as the core skeleton， introducing sidechain groups with different electronic properties and performing virtual screening and fluorescence performance evaluation on molecular structures. A set of potential molecules with both narrow bands and deep blue emission were designed， and strategy for high-performance luminescent materials based on N/C

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=71002709&type=

2.28600001

https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=71002703&type=

3.72533321

O was proposed. This study comprehensively evaluated the emission characteristics such as triplet-singlet energy splitting （Δ

）， oscillator strength， and wavelength of over 70 candidates

via

quantum chemical methods. It was found that electron acceptors substituted at the N-position are conducive to enhancing oscillator strength and reducing reorganization energy （

）， which estimates the full width at half maxima （FWHM） of the emission， while electron donors tend to reduce the Δ

. The results of this study indicate that regulating the electronic properties of N-position substituents will significantly reduce the Δ

of MR-TADF molecules， effectively enhance their oscillator strength， and achieve the desired emission waveleng

th， thereby realizing high-performance narrow-band emission characteristics. This study not only provides new molecular design ideas and effective structural data sets for the efficient design of MR-TADF molecules but also lays the theoretical foundation for further optimizing the performance of fluorescent materials based on the advantages of the N-position and the electronic properties of modifying groups.

关键词

荧光发射半峰宽电子效应DQAO分子重组能虚拟筛选

Keywords

full width at half maximadonor-acceptorreorganization energyvirtual screening

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ZHOU Aowei

GUO Zhipeng

UTOCHNIKOVA Valentina

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⁰

Molecules Screening and Electronic Effects of N/C̿ O-based MR-TADF Materials with Narrow Blue Emission

DOI：10.37188/CJL.20240222

摘要

Abstract

关键词

Keywords

references

Molecules Screening and Electronic Effects of N/C $\overset{}{̿}$ O-based MR-TADF Materials with Narrow Blue Emission