甲基取代对苯超快内部转化的影响

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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引用次数: 0

摘要

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

The effects of methyl substitution on the ultrafast internal conversion from the S₂(¹B_1u, 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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来源期刊

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.