Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

Rocío Borrego-Varillas, Artur Nenov, Piotr Kabaciński, Irene Conti, Lucia Ganzer, Aurelio Oriana, Vishal Kumar Jaiswal, Ines Delfino, Oliver Weingart, Cristian Manzoni, Ivan Rivalta, Marco Garavelli () and Giulio Cerullo ()
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Rocío Borrego-Varillas: IFN-CNR, Piazza Leonardo da Vinci 32
Artur Nenov: Dipartimento di Chimica Industriale, Università degli Studi di Bologna, Viale del Risorgimento 4
Piotr Kabaciński: Politecnico di Milano, Piazza Leonardo da Vinci 32
Irene Conti: Dipartimento di Chimica Industriale, Università degli Studi di Bologna, Viale del Risorgimento 4
Lucia Ganzer: Politecnico di Milano, Piazza Leonardo da Vinci 32
Aurelio Oriana: Politecnico di Milano, Piazza Leonardo da Vinci 32
Vishal Kumar Jaiswal: Dipartimento di Chimica Industriale, Università degli Studi di Bologna, Viale del Risorgimento 4
Ines Delfino: Università della Tuscia, Via San Camillo de Lellis, snc
Oliver Weingart: Heinrich Heine Universität Düsseldorf, Universitätsstrasse 1
Cristian Manzoni: IFN-CNR, Piazza Leonardo da Vinci 32
Ivan Rivalta: Dipartimento di Chimica Industriale, Università degli Studi di Bologna, Viale del Risorgimento 4
Marco Garavelli: Dipartimento di Chimica Industriale, Università degli Studi di Bologna, Viale del Risorgimento 4
Giulio Cerullo: IFN-CNR, Piazza Leonardo da Vinci 32

Nature Communications, 2021, vol. 12, issue 1, 1-7

Abstract: Abstract DNA owes its remarkable photostability to its building blocks—the nucleosides—that efficiently dissipate the energy acquired upon ultraviolet light absorption. The mechanism occurring on a sub-picosecond time scale has been a matter of intense debate. Here we combine sub-30-fs transient absorption spectroscopy experiments with broad spectral coverage and state-of-the-art mixed quantum-classical dynamics with spectral signal simulations to resolve the early steps of the deactivation mechanisms of uridine (Urd) and 5-methyluridine (5mUrd) in aqueous solution. We track the wave packet motion from the Franck-Condon region to the conical intersections (CIs) with the ground state and observe spectral signatures of excited-state vibrational modes. 5mUrd exhibits an order of magnitude longer lifetime with respect to Urd due to the solvent reorganization needed to facilitate bulky methyl group motions leading to the CI. This activates potentially lesion-inducing dynamics such as ring opening. Involvement of the 1nπ* state is found to be negligible.

Date: 2021
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DOI: 10.1038/s41467-021-27535-7

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