Journal Article

PUBDB-2024-05092

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction

Figueira Nunes, J. P. ; Ibele, L. M. ; Pathak, S.Extern*XFEL.EU* ; Attar, A. R. ; Bhattacharyya, S. ; Boll, R.XFEL.EU* ; Borne, K.Extern*XFEL.EU* ; Centurion, M.Extern*XFEL.EU* ; Erk, B.XFEL.EU*DESY* ; Lin, M.-F. ; Forbes, R.Extern*XFEL.EU* ; Goff, N. ; Hansen, C.Extern* ; Hoffmann, M.Extern* ; Holland, D.Extern* ; Ingle, R.Extern* ; Luo, D. ; Muvva, S. B. ; Reid, A. H. ; Rouzee, A.Extern*XFEL.EU* ; Rudenko, A.Extern* ; Saha, S. K. ; Shen, X. ; Venkatachalam, A.Extern*XFEL.EU* ; Wang, X. ; Ware, M.Extern*XFEL.EU* ; Weathersby, S. P. ; Wilkin, K. ; Wolf, T. J. A.Extern*XFEL.EU* ; Xiong, Y. ; Yang, J.Extern* ; ashfold, m. (Corresponding author)Extern*XFEL.EU* ; Rolles, D. (Corresponding author)Extern* ; Curchod, B. (Corresponding author)Extern*XFEL.EU*

2024
ACS Publications Washington, DC

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Please use a persistent id in citations: doi:10.1021/jacs.3c13046  doi:10.3204/PUBDB-2024-05092

Abstract: Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps toward understanding and predicting photochemical outcomes. Yet, most contemporary ultrafast studies struggle with clearly identifying and quantifying competing molecular structures/species among the emerging reaction products. Here, we show that mega-electronvolt ultrafast electron diffraction in combination with ab initio molecular dynamics calculations offer a powerful route to determining time-resolved populations of the various isomeric products formed after UV (266 nm) excitation of the five-membered heterocyclic molecule 2(5H)-thiophenone. This strategy provides experimental validation of the predicted high (∼50%) yield of an episulfide isomer containing a strained three-membered ring within ∼1 ps of photoexcitation and highlights the rapidity of interconversion between the rival highly vibrationally excited photoproducts in their ground electronic state.

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Contributing Institute(s):

1. FLASH Wissenschaftlicher Nutzerbetrieb (FS-FLASH-O)
2. SQS (XFEL_E2_SQS)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2024

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Database coverage:
; ; ; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 15 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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