Theoretical Insights on the Excited State Deactivation Mechanism in Protonated Adenosine
We present herein our computational exploration of the conformational landscape and photophysical properties of protonated adenosine (AdoH<sup>+</sup>). Several different protonated isomers and conformers have been considered and their relevant photophysical properties have been addressed. From our <i>ab initio</i> quantum computational results, an S<sub>1</sub>/S<sub>0</sub> conical intersection (CI) has been located for all considered conformers, providing a significant route for the ultrafast deactivation mechanism of the S<sub>1</sub> excited state of AdoH<sup>+</sup>. Our results are also supported by nonadiabatic dynamics (NAD) simulation results indicating the S<sub>1</sub> excited state lifetime of 240-300 fs for the two most stable conformers of AdoH<sup>+</sup> (i.e., the most stable <i>syn</i>- and <i>anti</i>-N<sub>3</sub> protonated tautomers), which is comparable with protonated adenine, reported in the literature. The results confirm the ultrafast deactivation mechanism as well as photostability in nucleosides in protonated form.
Authors
- Reza Omidyan (ORCID: https://orcid.org/0000-0003-4538-2500)
- Pierre Çarçabal (ORCID: https://orcid.org/0000-0002-4738-115X)
- Mohammad Salehi (ORCID: https://orcid.org/0000-0003-0514-3302)
Institutions
- Centre National de la Recherche Scientifique (FR)
- Université Paris-Saclay (FR)
- University of Isfahan (IR)
- Institut des Sciences Moléculaires d'Orsay (FR)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2024-12-06
- DOI
- https://doi.org/10.1021/acs.jpca.4c06496
- Citations
- 3
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.01
Funders
- Iran National Science Foundation
- University of Isfahan