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.
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. - In: EPJ WEB OF CONFERENCES. - ISSN 2100-014X. - STAMPA. - 205:(2019), pp. 10005.1-10005.3. (Intervento presentato al convegno XXI International Conference on Ultrafast Phenomena 2018 (UP 2018) tenutosi a Hamburg, Germany nel 2018) [10.1051/epjconf/201920510005].
Intersystem crossing in thiobases proceeds by a dark intermediate state
Nenov, Artur;Conti, Irene;Garavelli, Marco
;
2019
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
