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

Phys Chem Chem Phys. 2017 Mar 28;19(12):8258-8268. doi: 10.1039/c6cp08623c. Epub 2017 Mar 9.

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.