X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation, data files

<p>Electronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized&nbsp;¹B_2u&nbsp;(&pi;&pi;*) (S₂) and&nbsp;¹B_3u&nbsp;(n&pi;*) (S₁) states, the participation of the optically dark&nbsp;¹A_u&nbsp;(n&pi;*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations,&nbsp;nonadiabatic dynamics simulations, and X-ray spectral computations.&nbsp;</p> <p>The present material contains files produced in the course of data acquisition and the output of the theoretical simulations.</p>