Threshold Photoelectron Spectrum of 3,4-Dimethylenecyclobutene

IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Emil Karaev, Dorothee Schaffner, Marius Gerlach, Tobias Preitschopf, Patrick Hemberger, Ingo Fischer
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Abstract

We report a study on the photoionization of the C6H6 isomer 3,4-dimethylenecyclobutene, DMCB. The molecule is an intermediate in the formation of benzene from the propargyl radical self-reaction, a suggested first step in the formation of polycyclic aromatic hydrocarbons and soot. From a threshold photoelectron spectrum we determine an adiabatic ionization energy of 8.75 eV. The geometry change upon ionization is associated with considerable vibrational activity, which is assigned to a symmetric in-plane bending mode of the =CH2 groups. A breakdown diagram shows that the dissociative photoionization resembles the one observed for benzene. Computations reveal that DMCB cation isomerizes to the benzene cation and dissociates from there.

Abstract Image

3,4-二亚甲基环丁烯的阈值光电子谱
本文报道了C6H6异构体3,4-二亚甲基环丁烯(DMCB)的光离反应。该分子是丙炔自由基自反应生成苯的中间体,是形成多环芳烃和烟灰的第一步。从阈值光电子能谱中,我们确定了它的绝热电离能为8.75 eV。电离时的几何变化与相当大的振动活动有关,这被分配到对称的面内弯曲模式=CH2基团。击穿图表明解离光电离类似于苯的解离光电离。计算表明,DMCB阳离子异构化为苯阳离子,并从苯阳离子解离。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Helvetica Chimica Acta
Helvetica Chimica Acta 化学-化学综合
CiteScore
3.00
自引率
0.00%
发文量
60
审稿时长
2.3 months
期刊介绍: Helvetica Chimica Acta, founded by the Swiss Chemical Society in 1917, is a monthly multidisciplinary journal dedicated to the dissemination of knowledge in all disciplines of chemistry (organic, inorganic, physical, technical, theoretical and analytical chemistry) as well as research at the interface with other sciences, where molecular aspects are key to the findings. Helvetica Chimica Acta is committed to the publication of original, high quality papers at the frontier of scientific research. All contributions will be peer reviewed with the highest possible standards and published within 3 months of receipt, with no restriction on the length of the papers and in full color.
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