当前位置：
X-MOL 学术
›
Photochem. Photobiol. Sci.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Investigation of different photochemical reactions of avobenzone derivatives by ultrafast transient absorption spectroscopy.
Photochemical & Photobiological Sciences ( IF 2.7 ) Pub Date : 2019-11-06 , DOI: 10.1039/c9pp00333a Jialin Wang 1 , Yibo Lei 1 , Yan Guo 1 , Junxiao Wang 1 , Jiani Ma 1
Photochemical & Photobiological Sciences ( IF 2.7 ) Pub Date : 2019-11-06 , DOI: 10.1039/c9pp00333a Jialin Wang 1 , Yibo Lei 1 , Yan Guo 1 , Junxiao Wang 1 , Jiani Ma 1
Affiliation
|
Avobenzone (AB) is one of the most widely used UVA sunscreens, and it is viewed as a model compound for studying the photoisomerization process. In recent years, Miranda and co-workers studied photophysical and photochemical reactions of several AB derivatives. However, there is still a gap in the data of these compounds in the ultrafast time region. To get a better understanding of the photophysical and photochemical reaction mechanisms, selected AB derivatives of AB-Me, AB-Pr, AB-Br and AB-Cl were studied using ultrafast transient absorption spectroscopy and density functional theory calculations in the present study. It is unravelled that alkylated substituted AB compounds of AB-Me and AB-Pr exhibit an efficient intersystem crossing with the generation of the corresponding triplet state species, which further leads to the Norrish type II reaction for AB-Pr. On the other hand, AB-Br and AB-Cl prefer photochemical reactions via the singlet state surface. Based on the DFT calculations, the spin–orbit coupling constant between the singlet and triplet states, the energy difference between the singlet and triplet states and the natural transition orbital separations of the studied AB compounds were found to be the leading reasons accounting for their corresponding photochemical activities via singlet and triplet states.
中文翻译：
超快速瞬态吸收光谱法研究阿伏苯宗衍生物的不同光化学反应。
阿伏苯宗（AB）是使用最广泛的UVA防晒霜之一，被视为研究光异构化过程的模型化合物。近年来，Miranda及其同事研究了几种AB衍生物的光物理和光化学反应。但是，这些化合物在超快时间范围内的数据仍然存在差距。为了更好地了解光物理和光化学反应机理，在本研究中使用超快瞬态吸收光谱法和密度泛函理论计算研究了选定的AB-Me，AB-Pr，AB-Br和AB-Cl的AB衍生物。尚未阐明，烷基化的AB-Me和AB-Pr取代的AB化合物与相应的三重态物种的产生具有有效的系统间交叉，这进一步导致AB-Pr发生Norrish II型反应。另一方面，AB-Br和AB-Cl倾向于光化学反应通过单重态表面。基于DFT计算，发现AB类化合物的单重态和三重态之间的自旋-轨道耦合常数，单重态和三重态之间的能量差以及自然过渡轨道间距是导致它们对应的主要原因。通过单重态和三重态的光化学活性。
更新日期：2019-11-06
中文翻译：
超快速瞬态吸收光谱法研究阿伏苯宗衍生物的不同光化学反应。
阿伏苯宗（AB）是使用最广泛的UVA防晒霜之一，被视为研究光异构化过程的模型化合物。近年来，Miranda及其同事研究了几种AB衍生物的光物理和光化学反应。但是，这些化合物在超快时间范围内的数据仍然存在差距。为了更好地了解光物理和光化学反应机理，在本研究中使用超快瞬态吸收光谱法和密度泛函理论计算研究了选定的AB-Me，AB-Pr，AB-Br和AB-Cl的AB衍生物。尚未阐明，烷基化的AB-Me和AB-Pr取代的AB化合物与相应的三重态物种的产生具有有效的系统间交叉，这进一步导致AB-Pr发生Norrish II型反应。另一方面，AB-Br和AB-Cl倾向于光化学反应通过单重态表面。基于DFT计算，发现AB类化合物的单重态和三重态之间的自旋-轨道耦合常数，单重态和三重态之间的能量差以及自然过渡轨道间距是导致它们对应的主要原因。通过单重态和三重态的光化学活性。
京公网安备 11010802027423号