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

Description

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)           

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-5729322
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-5729322

Tags

  • cryogenic-ion-trap
  • polycyclic-aromatic-hydrocarbons
  • astrochemistry
  • free-electron-laser
  • quantum-chemistry
  • infrared-predissociation-spectroscopy

Topics

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