Screening the Band Shape of Molecules by Optimal Tuning of Range-Separated Hybrid Functional with TD-DFT: A Molecular Designing Approach,The Journal of Physical Chemistry A

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Screening the Band Shape of Molecules by Optimal Tuning of Range-Separated Hybrid Functional with TD-DFT: A Molecular Designing Approach
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-08-08 , DOI: 10.1021/acs.jpca.2c02204
Jagrity Chaudhary ₁ , Aarzoo ₁ , Ritaban Roy ₁ , Ram Kinkar Roy ₁

Affiliation

In the present article we have demonstrated the effectiveness of optimally tuned range-separated hybrid (RSH) functional to determine the electronic transitions from two fluorophore moieties (blue and yellow/orange) within a single white light emitter (WLE). First, the optimally tuned range separation parameter (ω) is calculated for two white emitting fluorophores (W1 and W2) already reported in the literature. The success of the optimally tuned RSH functional ω*B97XD, used in the TDDFT study, encouraged the authors to design eight new single organic white light emitters with frustrated energy transfer between the two individual fluorophore moieties (blue and yellow/orange). The simulated spectra (the band shapes, to be more specific) generated by TDDFT study and outcomes through natural transition orbital (NTO) and natural bond orbital (NBO) studies clearly demonstrate that all the designed eight organic molecules are potential white light emitters and can be synthesized in future.

中文翻译：

通过使用 TD-DFT 优化范围分离的混合泛函来筛选分子的带形：一种分子设计方法

在本文中，我们已经证明了优化调谐范围分离杂化 (RSH) 函数的有效性，以确定单个白光发射器 (WLE) 内两个荧光团部分（蓝色和黄色/橙色）的电子跃迁。首先，针对已在文献中报道的两种白色发射荧光团（W1 和 W2）计算最佳调谐范围分离参数 (ω)。在 TDDFT 研究中使用的优化调整的 RSH 功能 ω*B97XD 的成功鼓励作者设计了八个新的单一有机白光发射器，在两个单独的荧光团部分（蓝色和黄色/橙色）之间的能量转移受阻。模拟光谱（波段形状，

更新日期：2022-08-08

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