Vibronic spectra of protonated hydroxypyridines: contributions of prefulvenic and planar structures. Issue 12 (9th March 2017)

• Record Type: Journal Article
• Authors: Garcia, R. Lozada; Nieuwjaer, N.; Desfrançois, C.; Lecomte, F.; Leite, S. D.; Manil, B.; Broquier, M.; Grégoire, G.
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 12(2017)
• Page Start: 8258
• Page End: 8268
• Publication Date: 2017-03-09
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp08623c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The UV photofragmentation spectra of cold protonated hydroxypyridines display well resolved vibrational structures, interpreted with calculations at the CC2 level. 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.