Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation

Ludger Inhester, Bart Oostenrijk, Minna Patanen, Esko Kokkonen, Stephen H. Southworth, Christoph Bostedt, Oksana Travnikova, Tatiana Marchenko, Sang Kil Son, Robin Santra, Marc Simon, Linda Young, Stacey L. Sorensen

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

20 Citeringar (SciVal)


In many cases fragmentation of molecules upon inner-shell ionization is very unspecific with respect to the initially localized ionization site. Often this finding is interpreted in terms of an equilibration of internal energy into vibrational degrees of freedom after Auger decay. We investigate the X-ray photofragmentation of ethyl trifluoroacetate upon core electron ionization at environmentally distinct carbon sites using photoelectron-photoion-photoion coincidence measurements and ab initio electronic structure calculations. For all four carbon ionization sites, the Auger decay weakens the same bonds and transfers the two charges to opposite ends of the molecule, which leads to a rapid dissociation into three fragments, followed by further fragmentation steps. The lack of site specificity is attributed to the character of the dicationic electronic states after Auger decay instead of a fast equilibration of internal energy.

Sidor (från-till)1156-1163
Antal sidor8
TidskriftJournal of Physical Chemistry Letters
StatusPublished - 2018 mar 1

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