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Updated: Apr 22, 2026

Extremely Rapid and Specific Metabolic Labelling of RNA In Vivo with 4-Thiouracil Ers4tU
Published on: August 22, 2019
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
Martin Richter1, Sebastian Mai, Philipp Marquetand
1Institute of Theoretical Chemistry, Währinger Str. 17, 1090 Vienna, Austria. philipp.marquetand@univie.ac.at.
Abstract:
Ab initio molecular dynamics simulations have been performed in order to investigate the relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) has been included for the first time into time-dependent simulations of uracil, allowing the system to relax in the singlet as well as in the triplet states. The results show a qualitatively different picture than similar simulations that include singlet states only. The inclusion of ISC effectively quenches the relaxation to the singlet ground state and instead privileges transitions from the low-lying nπ* state (S1) to a ππ* triplet state (T2) followed by rapid internal conversion to the lowest triplet state.
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