由1,3,5-三甲基苯经羟基引发氧化产生的颗粒的化学成分数据。
Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene.
作者信息
Lin Xiaoxiao, Tang Xiaofeng, Wen Zuoying, Long Bo, Fittschen Christa, Gu Xuejun, Zhang Yang, Zhang Weijun
机构信息
Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, HFIPS, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
School of Materials Science and Engineering, Guizhou Minzu University, Guiyang, Guizhou 550025, China.
出版信息
Data Brief. 2022 Apr 11;42:108152. doi: 10.1016/j.dib.2022.108152. eCollection 2022 Jun.
This paper presents the data of chemical composition of the particles from OH oxidation reaction of 1,3,5-trimethylbenzene (1,3,5-TMB). The particle-phase compositions are measured on-line by using a vacuum ultraviolet (VUV) photoionization aerosol mass spectrometer. The assignments of the major peaks of photoionization mass spectrum, as well as their molecular structures, are presented. The optimized structures of the reactants, intermediates and transition states involved in the reaction of the bicyclic peroxy radical with HO are shown. The reaction routes of the OH-initiated oxidation of the deuterated 1,3,5-TMB sample are also calculated and displayed for comparison. The data presented here is related to the paper "Direct observation of the particle-phase bicyclic products from OH-initiated oxidation of 1,3,5-trimethylbenzene under NOx-free conditions" by Lin et al. (2022).
本文介绍了1,3,5-三甲基苯（1,3,5-TMB）的OH氧化反应中颗粒的化学成分数据。颗粒相组成通过真空紫外（VUV）光电离气溶胶质谱仪在线测量。给出了光电离质谱主要峰的归属及其分子结构。展示了双环过氧自由基与HO反应中涉及的反应物、中间体和过渡态的优化结构。还计算并展示了氘代1,3,5-TMB样品的OH引发氧化反应途径以供比较。此处呈现的数据与Lin等人（2022年）发表的论文《在无NOx条件下OH引发的1,3,5-三甲基苯氧化反应中颗粒相双环产物的直接观测》相关。
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