Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs

Dataset for article "Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs". DOI: 10.1016/j.jms.2022.111620 - folder Experimental contains - folder Fig2_IRPDspectra containing - with IRPD spectra data of all three species (Fig. 2) - folder Fig3_Depletion containing - the saturation depletion measurements on six bands (Fig. 3) - folder FigS1_MassSpectra containing - the mass spectra of all three species in Trap ON/OFF modes (Fig. S1) - folder Theoretical contains - .log files for each considered species - e.g.: folder C11H9+ contains folders for the - NapC7+ - NapC7+Ne - NapCH2+ - NapCH2+Ne These contain all .log files needed to reproduce Figs. 4, 5, 6 of the main mansucript and Figs. S3, S4, S5, S6, S7, S8, S9 of the supplementary material - folder Fig7_EnergyProfile containing - all minima and transition states for the computed energy profile (doublet spin state surface) for the H loss from NapCH3+ leading to NapCH2+ and NapC7+ (Fig. 7)本数据集配套于论文《甲基化多环芳烃（Polycyclic Aromatic Hydrocarbons, PAHs）脱-H解离电离生成的苄基阳离子（benzylium）类与卓鎓阳离子（tropylium）类异构体的红外光谱》，DOI: 10.1016/j.jms.2022.111620。 - 实验数据集（Experimental）文件夹包含： - Fig2_IRPDspectra 子文件夹：包含对应图2的三种物种的红外光解离光谱（Infrared Photodissociation, IRPD）数据。 - Fig3_Depletion 子文件夹：包含对应图3的6个波段的饱和耗尽测量数据。 - FigS1_MassSpectra 子文件夹：包含陷阱开启/关闭模式下三种物种的质谱数据，对应补充材料图S1。 - 理论数据集（Theoretical）文件夹包含： - 所有研究物种的.log格式计算文件；例如C11H9+文件夹下设有NapC7+、NapC7+Ne、NapCH2+、NapCH2+Ne的子文件夹，其中存放了复现正文章节图4、5、6以及补充材料图S3、S4、S5、S6、S7、S8、S9所需的全部.log文件。 - Fig7_EnergyProfile 子文件夹：包含从NapCH3+脱H生成NapCH2+与NapC7+的计算能垒剖面（二重自旋态势能面）的所有极小值与过渡态文件，对应图7。