{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Rap DB"],"funding":["Deutsche Forschungsgemeinschaft","Dutch Research Council (NWO)"],"pagination":["2989-2997"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9125686"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["126(19)"],"pubmed_abstract":["The H-loss products (C<sub>6</sub>H<sub>6</sub>N<sup>+</sup>) from the dissociative ionization of aniline (C<sub>6</sub>H<sub>7</sub>N) 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<sup>-1</sup> 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 C<sub>6</sub>H<sub>7</sub>N<sup>•+</sup> potential energy surfaces suggest that the dissociation path leading to H loss starts with an isomerization process, following a similar"],"journal":["The journal of physical chemistry. A"],"pubmed_title":["Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline."],"pmcid":["PMC9125686"],"funding_grant_id":["SCHL 341/15-1","2021.055"],"pubmed_authors":["Brunken S","Redlich B","Rap DB","van Boxtel TJHH"],"additional_accession":[]},"is_claimable":false,"name":"Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline.","description":"The H-loss products (C<sub>6</sub>H<sub>6</sub>N<sup>+</sup>) from the dissociative ionization of aniline (C<sub>6</sub>H<sub>7</sub>N) 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<sup>-1</sup> 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 C<sub>6</sub>H<sub>7</sub>N<sup>•+</sup> potential energy surfaces suggest that the dissociation path leading to H loss starts with an isomerization process, following a similar","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 May","modification":"2025-04-22T11:58:38.98Z","creation":"2025-04-06T00:07:22.621Z"},"accession":"S-EPMC9125686","cross_references":{"pubmed":["35512055"],"doi":["10.1021/acs.jpca.2c01429"]}}