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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Twisting and Relaxation in the Excited State of Triarylpyrylium Cations
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Molecular Twisting and Relaxation in the Excited State of Triarylpyrylium Cations

机译：三芳基吡啶鎓阳离子激发态的分子扭曲和弛豫

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摘要

Excited-state twisting and relaxation of triarylpyrylium cations with various substituents attached to different parts of the molecule were studied by means of femtosecond pump-probe absorption spectroscopy and modeled numerically. The model was based on calculations of the population evolution on the excited- and ground-state potential surfaces, which are significantly different for nonstabilized and stabilized states because of the essential angular dependence of the stabilization energy. The modeling shows that a broad population distribution along the twisting angle in the ground state is transferred to the excited state, causing strong fluorescnece broadening, while competition between the excited-state twisting and solvation determines a subsequent reaction path. The internal conversion rate is determined by the energy gap law and, depending on the attached substituent,s is governed either by twisting or by solvation processes.
机译：通过飞秒泵浦探针吸收光谱研究了三芳基吡咯阳离子具有不同取代基连接到分子不同部分的激发态扭曲和弛豫，并进行了数值建模。该模型基于对激发态和基态势能面的种群演化的计算，由于稳定​​能的基本角度依赖性，对于不稳定态和稳定态而言，这是显着不同的。该模型表明，沿基态扭曲角的宽种群分布转移到激发态，引起强烈的荧光增宽，而激发态扭曲和溶剂化之间的竞争决定了随后的反应路径。内部转化率由能隙定律确定，取决于所连接的取代基，s可以通过扭曲或溶剂化工艺控制。

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