Intersystem crossing in thiobases proceeds by a dark intermediate state

Intersystem crossing in thiobases proceeds by a dark intermediate state

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.

Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: EDP Sciences 2019-01-01
Series:EPJ Web of Conferences
Online Access:https://www.epj-conferences.org/articles/epjconf/pdf/2019/10/epjconf_up2019_10005.pdf
Description
Summary: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.
ISSN:2100-014X

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