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)