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<br> - folder Fig2_IRPDspectra containing<br> - with IRPD spectra data of all three species (Fig. 2)<br> - folder Fig3_Depletion containing<br> - the saturation depletion measurements on six bands (Fig. 3)<br> - folder FigS1_MassSpectra containing<br> - the mass spectra of all three species in Trap ON/OFF modes (Fig. S1) - folder Theoretical contains<br> - .log files for each considered species<br> - e.g.: folder C11H9+ contains folders for the<br> - NapC7+<br> - NapC7+Ne<br> - NapCH2+<br> - NapCH2+Ne<br> These contain all .log files needed to reproduce Figs. 4, 5, 6 of the main<br> mansucript and Figs. S3, S4, S5, S6, S7, S8, S9 of the supplementary material<br> - folder Fig7_EnergyProfile containing<br> - all minima and transition states for the computed energy profile (doublet<br> spin state surface) for the H loss from NapCH3+ leading to NapCH2+ and NapC7+<br> (Fig. 7)本数据集对应论文《甲基化多环芳烃（Polycyclic Aromatic Hydrocarbons, PAHs）脱氢解离电离过程中生成的苄基鎓类（及卓鎓类）异构体的红外光谱研究》，DOI：10.1016/j.jms.2022.111620。 - Experimental 文件夹包含： - Fig2_IRPDspectra 文件夹，内含三种物种的红外光解离（Infrared Photodissociation, IRPD）光谱数据（对应图2） - Fig3_Depletion 文件夹，内含针对6个谱带的饱和耗尽测量数据（对应图3） - FigS1_MassSpectra 文件夹，内含阱开启/关闭模式下三种物种的质谱数据（对应图S1） - Theoretical 文件夹包含： - 各研究物种对应的.log格式文件 - 示例：C11H9+ 文件夹下包含NapC7+、NapC7+Ne、NapCH2+、NapCH2+Ne 对应的子文件夹，内含复现正文图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 文件夹，内含从NapCH3+脱除氢原子生成NapCH2+与NapC7+的计算势能面（二重自旋态表面）的所有极小值与过渡态数据（对应图7）