Structure Based Modulation of Electron Dynamics in meso-(4-Pyridyl)-BODIPYs: A Computational and Synthetic Approach.
Structure Based Modulation of Electron Dynamics in meso-(4-Pyridyl)-BODIPYs: A Computational and Synthetic Approach.
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DOI：
10.1021/acs.jpca.8b05153
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发表时间：
2018-08-09
期刊：
影响因子：
--
通讯作者：
Vicente MGH
中科院分区：
文献类型：
--
作者：
LaMaster DJ;Kaufman NEM;Bruner AS;Vicente MGH
研究了结构修饰对阳离子中位-（4-吡啶基）- bodipys的电子结构和电子动力学的影响。设计了具有各种吸电子取代基的2,6-二官能化介位-（4-吡啶基）- bodipys库，并使用DFT计算模拟氧化还原性质，而TDDFT则用于确定官能化对激发态的影响。结构修饰能够重组低洼分子轨道，有效抑制d-PeT。合成了一种新的含2,6-二氯基团的中位-（4-吡啶基）- bodipy，并显示出增强的电荷重组荧光。荧光增强被确定为功能化调节激发态动力学动力学的结果。
The effects of structural modification on the electronic structure and electron dynamics of cationic meso-(4-pyridyl)-BODIPYs were investigated. A library of 2,6-difunctionalized meso-(4-pyridyl)-BODIPYs bearing various electron-withdrawing substituents was designed, and DFT calculations were used to model the redox properties, while TDDFT was used to determine the effects of functionalization on the excited states. Structural modification was able to restructure the low-lying molecular orbitals to effectively inhibit d-PeT. A new meso-(4-pyridyl)-BODIPY bearing 2,6-dichloro groups was synthesized and shown to exhibit enhanced charge recombination fluorescence. The fluorescence enhancement was determined to be the result of functionalization modulating the kinetics of the excited state dynamics.
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