EPJ Web of Conferences (Jan 2019)

Intersystem crossing in thiobases proceeds by a dark intermediate state

  • Teles-Ferreira Danielle Cristina,
  • Borrego-Varillas Rocio,
  • Ganzer Lucia,
  • Nogueira Faria Barbara Elza,
  • Manzoni Cristian,
  • De Silvestri Sandro,
  • Nenov Artur,
  • Conti Irene,
  • Garavelli Marco,
  • Cerullo Giulio,
  • de Paula Ana Maria

DOI
https://doi.org/10.1051/epjconf/201920510005
Journal volume & issue
Vol. 205
p. 10005

Abstract

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4-thiouracil (4TU) is studied by transient absorption spectroscopy employing sub-20 fs UV-pulses and hybrid QM(CASPT2) / MM(AMBER) computations (static and dynamic), evidencing that, along the photoexcited relaxation pathway, intersystem crossing originates from a dark intermediate state.