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.
| Main Authors: | , , , , , , , , , , |
|---|---|
| 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 |
| _version_ | 1818721741905592320 |
|---|---|
| author | 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 |
| author_facet | 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 |
| author_sort | Teles-Ferreira Danielle Cristina |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-17T20:43:33Z |
| format | Article |
| id | doaj.art-57063043fccd438b890c4d29c3e33629 |
| institution | Directory Open Access Journal |
| issn | 2100-014X |
| language | English |
| last_indexed | 2024-12-17T20:43:33Z |
| publishDate | 2019-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | EPJ Web of Conferences |
| spelling | doaj.art-57063043fccd438b890c4d29c3e336292022-12-21T21:33:15ZengEDP SciencesEPJ Web of Conferences2100-014X2019-01-012051000510.1051/epjconf/201920510005epjconf_up2019_10005Intersystem crossing in thiobases proceeds by a dark intermediate stateTeles-Ferreira Danielle Cristina0Borrego-Varillas Rocio1Ganzer Lucia2Nogueira Faria Barbara Elza3Manzoni Cristian4De Silvestri Sandro5Nenov Artur6Conti Irene7Garavelli Marco8Cerullo Giulio9de Paula Ana Maria10Departamento de Física, Universidade Federal de Minas GeraisIFN-CNR, Dipartimento di Fisica, Politecnico di MilanoIFN-CNR, Dipartimento di Fisica, Politecnico di MilanoDepartamento de Física, Universidade Federal de Minas GeraisIFN-CNR, Dipartimento di Fisica, Politecnico di MilanoIFN-CNR, Dipartimento di Fisica, Politecnico di MilanoDipartimento di Chimica Industriale, Università degli Studi di BolognaDipartimento di Chimica Industriale, Università degli Studi di BolognaDipartimento di Chimica Industriale, Università degli Studi di BolognaIFN-CNR, Dipartimento di Fisica, Politecnico di MilanoDepartamento de Física, Universidade Federal de Minas Gerais4-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.https://www.epj-conferences.org/articles/epjconf/pdf/2019/10/epjconf_up2019_10005.pdf |
| spellingShingle | 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 Intersystem crossing in thiobases proceeds by a dark intermediate state EPJ Web of Conferences |
| title | Intersystem crossing in thiobases proceeds by a dark intermediate state |
| title_full | Intersystem crossing in thiobases proceeds by a dark intermediate state |
| title_fullStr | Intersystem crossing in thiobases proceeds by a dark intermediate state |
| title_full_unstemmed | Intersystem crossing in thiobases proceeds by a dark intermediate state |
| title_short | Intersystem crossing in thiobases proceeds by a dark intermediate state |
| title_sort | intersystem crossing in thiobases proceeds by a dark intermediate state |
| url | https://www.epj-conferences.org/articles/epjconf/pdf/2019/10/epjconf_up2019_10005.pdf |
| work_keys_str_mv | AT telesferreiradaniellecristina intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT borregovarillasrocio intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT ganzerlucia intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT nogueirafariabarbaraelza intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT manzonicristian intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT desilvestrisandro intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT nenovartur intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT contiirene intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT garavellimarco intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT cerullogiulio intersystemcrossinginthiobasesproceedsbyadarkintermediatestate AT depaulaanamaria intersystemcrossinginthiobasesproceedsbyadarkintermediatestate |