Conformer-resolved ultrafast chemical dynamics observed at ambient temperature
), with time constants of 0.19 ± 0.03 and 1.4 ± 0.3 ps, attributed to C─I dissociation of the gauche and anti conformers, respectively. Extended multistate CASPT2 and relativistic state-averaged CASSCF calculations support this assignment. Our findings show that the conformational degree of freedom plays an important role in determining the outcome of chemical reactions even on ultrashort timescales.
Authors
- Zhi-Heng Loh (ORCID: https://orcid.org/0000-0001-9729-9632)
- Sonia Marggi Poullain (ORCID: https://orcid.org/0000-0001-6712-3628)
- Zhengrong Wei (ORCID: https://orcid.org/0009-0009-5619-918X)
- Pedro Recio (ORCID: https://orcid.org/0000-0002-4867-2872)
- Luis Bañares (ORCID: https://orcid.org/0000-0002-0777-2375)
- J. González Vázquez (ORCID: https://orcid.org/0000-0002-2348-2749)
- Gustavo A García
- Jialin Li
Institutions
- Universidad Complutense de Madrid (ES)
- Nanyang Technological University (SG)
- Synchrotron soleil (FR)
- IMDEA Nanoscience (ES)
- Xi'an Institute of Optics and Precision Mechanics (CN)
- Universidad Autónoma de Madrid (ES)
- Hubei University (CN)
Publication Details
- Journal
- Science Advances
- Published
- 2026-05-01
- DOI
- https://doi.org/10.1126/sciadv.aed8682
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministry of Education - Singapore
- Agencia Estatal de Investigación