biostudies-literatureRap DBDeutsche ForschungsgemeinschaftDutch Research Council (NWO)2989-2997https://www.ebi.ac.uk/biostudies/studies/S-EPMC9125686biostudies-literatureUnknown126(19)The H-loss products (C₆H₆N⁺) from the dissociative ionization of aniline (C₆H₇N) have been studied by infrared predissociation spectroscopy in a cryogenic ion trap instrument at the free electron laser for infrared experiments (FELIX) laboratory. Broadband and narrow line width vibrational spectra in the spectral fingerprint region of 550-1800 cm^-1 have been recorded. The comparison to calculated spectra of the potential isomeric structures of the fragment ions reveals that the dominant fragments are five-membered cyano-cyclopentadiene ions. Computed C₆H₇N^•+ potential energy surfaces suggest that the dissociation path leading to H loss starts with an isomerization process, following a similarThe journal of physical chemistry. ASpectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline.PMC9125686SCHL 341/15-12021.055Brunken SRedlich BRap DBvan Boxtel TJHHfalseSpectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline.The H-loss products (C₆H₆N⁺) from the dissociative ionization of aniline (C₆H₇N) have been studied by infrared predissociation spectroscopy in a cryogenic ion trap instrument at the free electron laser for infrared experiments (FELIX) laboratory. Broadband and narrow line width vibrational spectra in the spectral fingerprint region of 550-1800 cm^-1 have been recorded. The comparison to calculated spectra of the potential isomeric structures of the fragment ions reveals that the dominant fragments are five-membered cyano-cyclopentadiene ions. Computed C₆H₇N^•+ potential energy surfaces suggest that the dissociation path leading to H loss starts with an isomerization process, following a similar2022-01-01T00:00:00Z2022 May2025-04-22T11:58:38.98Z2025-04-06T00:07:22.621ZS-EPMC91256863551205510.1021/acs.jpca.2c01429