Effects of Methyl Substitution on the Ultrafast Internal Conversion of Benzene.

IF 4.8 2区 化学 Q2 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry Letters Pub Date : 2024-11-18 DOI:10.1021/acs.jpclett.4c02859
Kazuki Maeda, Alexie Boyer, Shutaro Karashima, Alexander Humeniuk, Toshinori Suzuki
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Abstract

The effects of methyl substitution on the ultrafast internal conversion from the S2(1B1u, ππ*) state to the S0 state of benzene were studied using ultrafast extreme-ultraviolet photoelectron spectroscopy and electronic structure calculations. The quantum yield of the internal conversion to the S0 state reached ∼0.69 in benzene, while lower values of 0.35 and 0.12 were obtained for toluene and o-xylene, respectively. These results indicate that methyl substitution makes the conical intersections less accessible to the nuclear wave packet.

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甲基取代对苯超快内部转化的影响
利用超快极紫外光电子能谱和电子结构计算研究了甲基取代对苯的 S2(1B1u,ππ*)态向 S0 态的超快内部转化的影响。在苯中,内部转换到 S0 态的量子产率达到 0.69,而在甲苯和邻二甲苯中则分别为 0.35 和 0.12。这些结果表明,甲基取代使锥形交叉点较难进入核波包。
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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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