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

Valeriu Scutelnic, Shota Tsuru, Mátyás Pápai, Zheyue Yang, Michael Epshtein, Tian Xue, Eric Haugen, Yuki Kobayashi, Anna I. Krylov, Klaus B. Møller, Sonia Coriani and Stephen R. Leone ()
Additional contact information
Valeriu Scutelnic: University of California
Shota Tsuru: Technical University of Denmark
Mátyás Pápai: Technical University of Denmark
Zheyue Yang: University of California
Michael Epshtein: University of California
Tian Xue: University of California
Eric Haugen: University of California
Yuki Kobayashi: University of California
Anna I. Krylov: University of Southern California
Klaus B. Møller: Technical University of Denmark
Sonia Coriani: Technical University of Denmark
Stephen R. Leone: University of California

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: Abstract 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 1B2u (ππ*) (S2) and 1B3u (nπ*) (S1) states, the participation of the optically dark 1Au (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations. Despite 1Au (nπ*) and 1B3u (nπ*) states having similar energies at relaxed geometry, their X-ray absorption spectra differ largely in transition energy and oscillator strength. The 1Au (nπ*) state is populated in 200 ± 50 femtoseconds after electronic excitation and plays a key role in the relaxation of pyrazine to the ground state.

Date: 2021
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-021-25045-0 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25045-0

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-021-25045-0

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().