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Excited State Deactivation Mechanism in Protonated Uracil: New Insights from Theoretical Studies.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-05-29 , DOI: 10.1021/acs.jpca.0c02284 Reza Omidyan 1 , Fatemeh Abedini 1 , Leila Shahrokh 1 , Gholamhassan Azimi 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-05-29 , DOI: 10.1021/acs.jpca.0c02284 Reza Omidyan 1 , Fatemeh Abedini 1 , Leila Shahrokh 1 , Gholamhassan Azimi 1
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We have conducted here a theoretical exploration, discussing the distinct excited state lifetimes reported experimentally for the two lowest lying protonated isomers of uracil. In this regard, the first-principal computational levels as well as the nonadiabatic surface hopping dynamics have been employed. It has been revealed that relaxation of the 1ππ* state of enol–enol form (EE+) to the ground is barrier-free via out-of-plane coordinates, resulting in an ultrashort S1 lifetime of this species. For the second most stable isomer (EK+), however, a significant barrier predicted in the CASPT2 S1 potential energy profile along the twisting coordinate has been proposed to explain the relevant long lifetime reported experimentally.
中文翻译：
质子化尿嘧啶激发态失活机制：理论研究的新见解。
我们在这里进行了理论探索，讨论了实验报道的尿嘧啶的两个最低价质子化异构体的不同激发态寿命。在这方面，已经采用了第一性原理计算水平以及非绝热表面跳跃动力学。据透露，该松弛1个ππ*状态烯醇-烯醇形式的（EE +）到接地是通过外的平面坐标无障碍，导致超短š 1个寿命这一物种的。但是，对于第二个最稳定的异构体（EK +），在CASPT2 S 1中预测到明显的障碍 已经提出了沿扭曲坐标的势能分布，以解释实验报道的相关长寿命。
更新日期：2020-06-25
中文翻译：
质子化尿嘧啶激发态失活机制：理论研究的新见解。
我们在这里进行了理论探索，讨论了实验报道的尿嘧啶的两个最低价质子化异构体的不同激发态寿命。在这方面，已经采用了第一性原理计算水平以及非绝热表面跳跃动力学。据透露，该松弛1个ππ*状态烯醇-烯醇形式的（EE +）到接地是通过外的平面坐标无障碍，导致超短š 1个寿命这一物种的。但是，对于第二个最稳定的异构体（EK +），在CASPT2 S 1中预测到明显的障碍 已经提出了沿扭曲坐标的势能分布，以解释实验报道的相关长寿命。
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