Vacuum ultraviolet photoionization and dissociative photoionization of toluene: Experimental and theoretical insights.

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Accounts of Chemical Research Pub Date : 2021-10-01 Epub Date: 2021-10-06 DOI:10.1177/14690667211042707
Yujie Zhao, Pei Huang, Li Li, Yousheng Zhan, Ke Wang, Haohang Yang, Jianhui Jin, Yuqian Chen, Yibao Liu, Liusi Sheng, Jun Chen, Maoqi Cao
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引用次数: 0

Abstract

The photoionization and dissociative photoionization of toluene have been studied using synchrotron radiation vacuum ultraviolet light with photon energy in the range of 8.50-25.50 eV. The ionization energies (8.82 eV) and double ionization energies (23.80 eV) of toluene as well as the appearance energies for its major fragments C7H7+ (11.17/10.71 eV), C6H5+ (13.73 eV), C5H6+ (13.58/12.50 eV), C5H5+ (16.23 eV), C4H5+ (15.64 eV), C4H4+ (16.10 eV) and C4H3+ (17.11 eV) are determined, respectively by using photoionization efficiency spectrometry. With the help of experimental and theoretical results, seven dissociative photoionization channels have been proposed: C7H7+ + H, C6H5+ + CH3, C5H6+ + C2H2, C5H5+ + C2H2 + H, C4H5+ + C3H3, C4H4+ + C3H4 and C4H3+ + C3H4 + H. In addition, the geometries of the intermediates, transition states and products involved in these photoionization and dissociative photoionization processes have been performed at the B3LYP/6-311++G(d, p) level. The mechanisms of dissociative photoionization of toluene and the intermediates and transition states involved are discussed in detail. Generally speaking, the experimental results are in agreement with theoretical calculations in this work and published literature results. Especially the mechanisms of dissociative photoionization to C4H5+, C4H4+ and C4H3+ were discussed for the first time in this work. This investigation may provide useful information on understanding the photoionization and dissociative photoionization of toluene.

真空紫外光电离和解离光电离的甲苯:实验和理论见解。
利用光子能量在8.50 ~ 25.50 eV范围内的同步辐射真空紫外光,研究了甲苯的光离和解离光离。利用光解离效率谱法测定了甲苯的电离能(8.82 eV)和双电离能(23.80 eV)及其主要碎片C7H7+ (11.17/10.71 eV)、C6H5+ (13.73 eV)、C5H6+ (13.58/12.50 eV)、C5H5+ (16.23 eV)、C4H5+ (15.64 eV)、C4H4+ (16.10 eV)和C4H3+ (17.11 eV)的表观能。结合实验和理论结果,提出了C7H7+ + H、C6H5+ + CH3、C5H6+ + C2H2、C5H5+ + C2H2 + H、C4H5+ + C3H3、C4H4+ + C3H4和C4H3+ + C3H4 + H七种解离光电离通道。此外,在B3LYP/6-311++G(d, p)水平上进行了这些光电离和解离光电离过程中涉及的中间体、过渡态和产物的几何结构。详细讨论了甲苯离解光电离的机理及其所涉及的中间体和过渡态。总的来说,实验结果与本文的理论计算和已发表的文献结果基本一致。特别是首次讨论了C4H5+、C4H4+和C4H3+的解离光电离机理。这一研究为理解甲苯的光离和解离光离提供了有用的信息。
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
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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