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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mechanism for the light-induced O_2 evolution from H_2O promoted by Ru(II) PNN complex: A DFT study
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Mechanism for the light-induced O_2 evolution from H_2O promoted by Ru(II) PNN complex: A DFT study

机译：Ru（II）PNN配合物促进光诱导O_2从H_2O析出的机理：DFT研究

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摘要

The density functional theory (DFT) method was used to explore the light-induced O_2 formation from H_2O promoted by Ru(II) PNN complex in the present work. The elimination of H_2O_2 was found to be highly endothermic, which is not in competition with the H _2O elimination and hydrogen transfer. The calculated results reported here do not support the mechanism proposed in a recent experiment, where H _2O_2 was suggested as an important intermediate for formation of O_2. We proposed a new mechanism for formation of the triplet O_2 molecule, which contains the two steps of the concerted hydrogen transfer and dehydration. The light-induced O_2 evolution from water promoted by the Ru(II) complex was found to be a nonadiabatic process. The O-O bond is formed along the T_1 pathway as a result of the efficient S_1 → T_1 intersystem crossing. All experimental findings on the light-induced O_2 evolution can be explained by the mechanism proposed in the present work.
机译：本文采用密度泛函理论（DFT）方法研究了Ru（II）PNN配合物促进的H_2O光诱导O_2的形成。发现H_2O_2的消除是高度吸热的，这与H_2O的消除和氢转移没有竞争性。此处报道的计算结果不支持最近的实验中提出的机制，其中H _2O_2被认为是形成O_2的重要中间体。我们提出了形成三重态O_2分子的新机制，该机制包含协同的氢转移和脱水两个步骤。发现由Ru（II）配合物促进的水光诱导的O_2释放是非绝热过程。由于有效的S_1→T_1系统间交叉，O-O键沿着T_1路径形成。关于光诱导的O_2演化的所有实验发现都可以用本工作中提出的机理来解释。

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