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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin
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Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin

机译：深红色颜料链烷蛋白激发态双质子转移机制的理论见解

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摘要

As the most important component of deep red pigments, alkannin is investigated theoretically in detail based on time-dependent density functional theory (TDDFT) method. Exploring the dual intramolecular hydrogen bonds (O1–H2···O3 and O4–H5···O6) of alkannin, we confirm the O1–H2···O3 may play a more important role in the first excited state than the O4–H5···O6 one. Infrared (IR) vibrational analyses and subsequent charge redistribution also support this viewpoint. Via constructing the S_(1)-state potential energy surface (PES) and searching transition state (TS) structures, we illuminate the excited state double proton transfer (ESDPT) mechanism of alkannin is the stepwise process that can be first launched by the O1–H2···O3 hydrogen bond wire in gas state, acetonitrile (CH_(3)CN) and cyclohexane (CYH) solvents. We present a novel mechanism that polar aprotic solvents can contribute to the first-step proton transfer (PT) process in the S_(1) state, and nonpolar solvents play important roles in lowering the potential energy barrier of the second-step PT reaction.
机译：作为深红色颜料最重要的组分，基于时间依赖性密度泛函理论（TDDFT）方法理论上详细研究了alkannin。探索双分子内氢键（O1-H2···O 3和O4-H5·····························在第一个激发态比O4中发挥更重要的作用-H5···O6一。红外线（IR）振动分析和随后的电荷再分布也支持这一观点。通过构造S_（1） - 潜在能量表面（PES）和搜索过渡状态（TS）结构，我们照亮了所激发的状态双质子转移（eSDPT）机制是可以首次由O1发射的逐步过程-H2···O3气体状态下的氢键线，乙腈（CH_（3）CN）和环己烷（CYH）溶剂。我们提出了一种新的机制，即极性非质子溶剂可以有助于S_（1）状态中的第一步质子转移（PT）过程，并且非极性溶剂在降低第二步PT反应的势能屏障时起重要作用。

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