Analysis of the Ability of C6H5I to Phosphoresce,The Journal of Physical Chemistry A

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Analysis of the Ability of C6H5I to Phosphoresce
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-06-02 , DOI: 10.1021/acs.jpca.3c01678
Pavel Rublev ₁ , Alexander I Boldyrev ₁ , Steve Scheiner ₁

Affiliation

The heavy atom effect is a widely utilized strategy to enhance the phosphorescence intensity of organic molecules. Among the preferred choices, heavy halogen atoms such as bromine (Br) or iodine (I) have gained popularity. However, the incorporation of these heavy atoms can introduce challenges due to the presence of unstable excited states that undergo dissociation upon excitation. This study focuses on investigating the excited states of the C₆H₅I molecule, with particular emphasis on the intricate interplay of spin-orbital coupling effects, employing multireference ab initio methodologies. The absence of phosphorescence in the C₆H₅I molecule is attributed to the efficient energy transfer to dissociative excited states and the near-zero spin–orbital coupling between stable triplet sub-levels and the ground singlet state. To gain insights into the explicit dynamics of the excited states, the research employed Ehrenfest dynamics driven by real-time time-dependent density functional theory (TDDFT). Furthermore, the study explored the complete active space compositions and various post-CASSCF (complete active space self-consistent field) approaches.

中文翻译：

C6H5I发光能力分析

重原子效应是一种广泛使用的增强有机分子磷光强度的策略。在优选的选择中，溴 (Br) 或碘 (I) 等重卤素原子已广受欢迎。然而，这些重原子的结合可能会带来挑战，因为存在不稳定的激发态，激发态会在激发时发生解离。_{本研究重点研究 C 6} H ₅ I 分子的激发态，特别强调自旋轨道耦合效应的复杂相互作用，采用多参考从头算方法。_{C 6} H ₅中没有磷光I 分子归因于有效的能量转移到游离激发态和稳定的三重态子能级与基单重态之间的近零自旋轨道耦合。为了深入了解激发态的显式动力学，该研究采用了由实时时间相关密度泛函理论 (TDDFT) 驱动的 Ehrenfest 动力学。此外，该研究探索了完整的活动空间组合和各种后 CASSCF（完全活动空间自洽场）方法。

更新日期：2023-06-02

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