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dc.contributor.authorJennifer A. Nobleen_US
dc.contributor.authorErnesto Marcecaen_US
dc.contributor.authorClaude Dedonderen_US
dc.contributor.authorWitchaya Phasayavanen_US
dc.contributor.authorGeraldine Férauden_US
dc.contributor.authorBurapat Inceesungvornen_US
dc.contributor.authorChristophe Jouveten_US
dc.description.abstract© 2020 the Owner Societies. We present a study of the photofragmentation of three protonated azaindole molecules-7-azaindole, 6-azaindole, and 5-azaindole-consisting of fused pyrrole-pyridine bicyclic aromatic systems, in which the pyridinic (protonated) nitrogen heteroatom is located at the 7, 6, and 5 positions, respectively. Photofragmentation electronic spectra of the isolated aforementioned azaindolinium cations reveal that their photodynamics extends over timescales covering nine orders of magnitude and provide evidence about the resultant fragmentation pathways. Moreover, we show how the position of the heteroatom in the aromatic skeleton influences the excited state energetics, fragmentation pathways, and fragmentation timescales. Computed ab initio adiabatic transition energies are used to assist the assignation of the spectra, while geometry optimisation in the excited electronic states as well as ab initio calculations along the potential surfaces demonstrate the role of ππ*/πσ* coupling and/or large geometry changes in the dynamics of these species. Evidence supporting the formation of Dewar valence isomers as intermediates involved in sub-picosecond relaxation processes is discussed.en_US
dc.subjectPhysics and Astronomyen_US
dc.titleInfluence of the N atom position on the excited state photodynamics of protonated azaindoleen_US
article.title.sourcetitlePhysical Chemistry Chemical Physicsen_US
article.volume22en_US des Interactions Ioniques et Moléculairesen_US de Buenos Airesen_US Mai Universityen_US
Appears in Collections:CMUL: Journal Articles

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