A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde

2011 ◽  
Vol 13 (32) ◽  
pp. 14685 ◽  
Author(s):  
Verónica Leyva ◽  
Inés Corral ◽  
Ferran Feixas ◽  
Annapaola Migani ◽  
Lluís Blancafort ◽  
...  
Keyword(s):  
Excited State ◽  
Hydrogen Transfer ◽  
Classical Dynamics

scholarly journals Revealing the role of excited state proton transfer (ESPT) in excited state hydrogen transfer (ESHT): systematic study in phenol–(NH3)n clusters

2021 ◽  
Author(s):  
Christophe Jouvet ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Systematic Study ◽  
General Model ◽  
Hydrogen Transfer ◽  
Excited State Proton Transfer

A general model of excited state hydrogen transfer (ESHT) which unifies ESHT and the excited state proton transfer (ESPT) is presented from experimental and theoretical works on phenol–(NH3)n. The hidden role of ESPT is revealed.

scholarly journals UV-induced hydrogen transfer in DNA base pairs promoted by dark nπ* states

2020 ◽  
Vol 56 (2) ◽  
pp. 201-204 ◽  
Author(s):  
Kinga E. Szkaradek ◽  
Petr Stadlbauer ◽  
Jiří Šponer ◽  
Robert W. Góra ◽  
Rafał Szabla
Keyword(s):  
Excited State ◽  
Hydrogen Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Formation of an excited-state complex enables ultrafast photorelaxation of dark nπ* states in GC and HC base pairs.

Intracluster hydrogen transfer followed by dissociation in the phenol–(NH3)3 excited state: PhOH(S1)–(NH3)3→PhO•+(NH4)(NH3)2

1999 ◽  
Vol 111 (24) ◽  
pp. 10747-10749 ◽  
Author(s):  
G. A. Pino ◽  
C. Dedonder-Lardeux ◽  
G. Grégoire ◽  
C. Jouvet ◽  
S. Martrenchard ◽  
...  
Keyword(s):  
Excited State ◽  
Hydrogen Transfer

scholarly journals Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Rocío Borrego-Varillas ◽  
Artur Nenov ◽  
Piotr Kabaciński ◽  
Irene Conti ◽  
Lucia Ganzer ◽  
...  
Keyword(s):  
Excited State ◽  
Transient Absorption ◽  
Building Blocks ◽  
Transient Absorption Spectroscopy ◽  
Classical Dynamics ◽  
Spectral Signatures ◽  
Spectral Signal ◽  
Order Of Magnitude ◽  
Franck Condon ◽  
Intense Debate

AbstractDNA 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.

The Primary Steps in Excited-State Hydrogen Transfer: The Phototautomerization ofo-Nitrobenzyl Derivatives

2014 ◽  
Vol 20 (26) ◽  
pp. 8062-8067 ◽  
Author(s):  
Tomáš Šolomek ◽  
Christian G. Bochet ◽  
Thomas Bally
Keyword(s):  
Excited State ◽  
Hydrogen Transfer
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