Vibronic spectra of protonated hydroxypyridines: contributions of prefulvenic and planar structures

R Lozada Garcia 1 N Nieuwjaer 1 Charles Desfrançois 1 F Lecomte 1 S Leite 1 M Manil 1 M Broquier 2, 3 G Grégoire 2, 3
1 LPL - Laboratoire de Physique des Lasers
2 ISMO - Institut des Sciences Moléculaires d'Orsay
3 CLUPS - Centre Laser de l'Université Paris Sud
Abstract : Various hydroxypyridine derivatives are endogenous or synthetic photosensitizers which could contribute to solar radiation damage. The study of their excited states could lead to a better understanding of their action mechanisms. We present here the ultraviolet (UV) spectra of the protonated 2-, 3-and 4-hydroxypyridine. These spectra were obtained with an experimental device coupling an electrospray ion source with a cold quadrupole ion trap and a time of flight mass spectrometer. They display well resolved vibrational structures, with a clear influence of the position of the OH group. These results are interpreted with excited states calculations at the coupled cluster CC2 level.
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Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (12), pp.8258-8268. 〈10.1039/C6CP08623C〉
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R Lozada Garcia, N Nieuwjaer, Charles Desfrançois, F Lecomte, S Leite, et al.. Vibronic spectra of protonated hydroxypyridines: contributions of prefulvenic and planar structures. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (12), pp.8258-8268. 〈10.1039/C6CP08623C〉. 〈hal-01494656〉

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