TY  - JOUR
AU  - Green, Alice
AU  - Chen, Keyu
AU  - BHATTACHARYYA, SURJENDU
AU  - Allum, Felix
AU  - Usenko, Sergey
AU  - Ashfold, Michael N. R.
AU  - Baumann, Thomas M.
AU  - Borne, Kurtis
AU  - Brouard, Mark
AU  - Burt, Michael
AU  - Curchod, Basile
AU  - Erk, Benjamin
AU  - Forbes, Ruaridh
AU  - Ibele, Lea-Maria
AU  - Ingle, Rebecca
AU  - Van Sa Lam, Huynh
AU  - Li, Xiang
AU  - Lin, Kang
AU  - Mazza, Tommaso
AU  - McManus, Joseph
AU  - Meyer, Michael
AU  - Mullins, Terence
AU  - Figueira Nunes, Joao Pedro
AU  - Rivas, Daniel E.
AU  - Roerig, Aljoscha
AU  - Rouzée, Arnaud
AU  - Schmidt, Philipp
AU  - Searles, John
AU  - Senfftleben, Björn
AU  - Stapelfeldt, Henrik
AU  - Tanyag, Rico Mayro P.
AU  - Trinter, Florian
AU  - Venkatachalam, Anbu
AU  - Wang, Enliang
AU  - Warne, Emily M.
AU  - Weber, Peter M.
AU  - Wolf, Thomas
AU  - Jahnke, Till
AU  - Rudenko, Artem
AU  - Boll, Rebecca
AU  - Rolles, Daniel
TI  - Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging
JO  - Journal of the American Chemical Society
VL  - 147
IS  - 41
SN  - 0002-7863
CY  - Washington, DC
PB  - ACS Publications
M1  - PUBDB-2025-04808
SP  - 37133 - 37143
PY  - 2025
N1  - Waiting for fulltext 
AB  - Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms. As demonstrated in recent work, X-ray-induced Coulomb explosion imaging (CEI) may overcome this obstacle, as its sensitivity does not depend on the mass of the imaged atoms. The photoinduced ring opening of the heterocyclic molecule 2(5H)-thiophenone has attracted recent interest. Here, we show that CEI offers a powerful route to imaging the peripheral H atoms in this molecule and thus, more generally, to tracking detailed nuclear motions (e.g., isomerizations) in organic molecules on ultrafast time scales. Specifically, we record momentum-space Coulomb explosion images that report on the three-dimensional positioning of all nuclei within the molecule, for instance, distinguishing H atoms in C–H bonds that lie within or are directed out of the plane defined by the heavy atoms. The prospect of imaging peripheral H atoms to probe photochemical dynamics is explored by coupling ab initio molecular dynamics with classical Coulomb explosion simulations, thereby differentiating potential photoproduct isomers, including those whose structures primarily differ in the position of the hydrogens. 
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1021/jacs.5c08730
UR  - https://bib-pubdb1.desy.de/record/640486
ER  -