Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene

Xiaoxiao Lin; Xiaofeng Tang; Zuoying Wen; Bo Long; Christa Fittschen; Xuejun Gu; Yang Zhang; Weijun Zhang

doi:10.1016/j.dib.2022.108152

Data of chemical composition of the particles from OH-initiated oxidation of 1,3,5-trimethylbenzene

Data Brief. 2022 Apr 11:42:108152. doi: 10.1016/j.dib.2022.108152. eCollection 2022 Jun.

Authors

Xiaoxiao Lin¹, Xiaofeng Tang¹, Zuoying Wen¹, Bo Long², Christa Fittschen³, Xuejun Gu¹, Yang Zhang¹, Weijun Zhang¹

Affiliations

¹ Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, HFIPS, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
² School of Materials Science and Engineering, Guizhou Minzu University, Guiyang, Guizhou 550025, China.
³ University Lille, CNRS, UMR 8522, PC2A - Physicochimie des Processus de Combustion et de l'Atmosphère, Lille F-59000, France.

Abstract

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 HO₂ 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).

Keywords: 1,3,5-trimethylbenzene; Molecular structures; Particle-phase product; Secondary organic aerosol; VUV photoionization aerosol mass spectrometry.