Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons,The Journal of Physical Chemistry C

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Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-07-05 00:00:00 , DOI: 10.1021/acs.jpcc.7b01726
Yanzhen Ma ₁ , Yunfan Yang _{1,

2} , Ruifang Lan ₁ , Yongqing Li _{1,

2}

Affiliation

This study uses density functional and time-dependent density functional theory to investigate excited-state intramolecular proton transfer (ESIPT) reactions of 1-(acylamino)-anthraquinons (AYAAQs). We report that hydrogen-bond intensity in excited states is affected by the different AYAAQs substituted groups in ethanol for the first time. Absorption and emission spectra were also calculated and show that the changed AYAAQs spectra can be explained perfectly by combining the AYAAQs potential energy curves. The theoretical spectral values show good agreement with experimental results. The theoretical calculations indicate that proton transfer reactions can be implemented in the first excited (S₁) state. The hydrogen-bond strengthening mechanism was confirmed, where hydrogen-bond interaction acts as the driving force for the ESIPT reactions. Therefore, ESIPT reactions are more likely to occur from AAAQ → CAAQ → DCAQ → TFAQ molecules, which are different substituted derivatives.

中文翻译：

不同取代基对1-（酰基氨基）-蒽醌激发态分子内质子转移的影响

这项研究使用密度泛函和时间依赖的密度泛函理论来研究1-（酰基氨基）-蒽醌（AYAAQs）的激发态分子内质子转移（ESIPT）反应。我们首次报道了在激发态下氢键强度受到乙醇中不同的AYAAQs取代基的影响。还计算了吸收光谱和发射光谱，结果表明，通过结合AYAAQs势能曲线可以很好地解释AYAAQs光谱的变化。理论光谱值与实验结果吻合良好。理论计算表明，质子转移反应可以在第一次激发（S ₁）状态。证实了氢键加强机理，其中氢键相互作用充当ESIPT反应的驱动力。因此，ESIPT反应更可能由AAAQ→CAAQ→DCAQ→TFAQ分子发生，它们是不同的取代衍生物。

更新日期：2017-07-05

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