Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2017 |
| Outros Autores: | , , , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da UNESP |
| Texto Completo: | http://dx.doi.org/10.1063/1.4993216 http://hdl.handle.net/11449/179033 |
Resumo: | A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times. |
| id |
UNSP_d946b94c62c35c2c3514b686f37a1e18 |
|---|---|
| oai_identifier_str |
oai:repositorio.unesp.br:11449/179033 |
| network_acronym_str |
UNSP |
| network_name_str |
Repositório Institucional da UNESP |
| repository_id_str |
2946 |
| spelling |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysisA time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times.Federación Española de Enfermedades RarasMinisterio de Economía y CompetitividadUNESP-Universidade Estadual Paulista POSMAT-Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Institute for Advanced Studies IMDEA Nanoscience Campus Cantoblanco, C/ Faraday 9DF-FC UNESP-Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Department for Physical Chemistry Faculty of Chemistry University of Valencia, Avenida Dr. Moliner 50UNESP-Universidade Estadual Paulista POSMAT-Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01DF-FC UNESP-Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Federación Española de Enfermedades Raras: CTQ2014-58801Universidade Estadual Paulista (Unesp)IMDEA NanoscienceUniversity of ValenciaOliveira, Eliezer Fernando [UNESP]Shi, JunqingLavarda, Francisco Carlos [UNESP]Lüer, LarryMilián-Medina, BegoñaGierschner, Johannes2018-12-11T17:33:14Z2018-12-11T17:33:14Z2017-07-21info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1063/1.4993216Journal of Chemical Physics, v. 147, n. 3, 2017.0021-9606http://hdl.handle.net/11449/17903310.1063/1.49932162-s2.0-850248769022-s2.0-85024876902.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Chemical Physics1,252info:eu-repo/semantics/openAccess2024-04-25T17:40:30Zoai:repositorio.unesp.br:11449/179033Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:26:25.990400Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
| dc.title.none.fl_str_mv |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| title |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| spellingShingle |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis Oliveira, Eliezer Fernando [UNESP] |
| title_short |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| title_full |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| title_fullStr |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| title_full_unstemmed |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| title_sort |
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
| author |
Oliveira, Eliezer Fernando [UNESP] |
| author_facet |
Oliveira, Eliezer Fernando [UNESP] Shi, Junqing Lavarda, Francisco Carlos [UNESP] Lüer, Larry Milián-Medina, Begoña Gierschner, Johannes |
| author_role |
author |
| author2 |
Shi, Junqing Lavarda, Francisco Carlos [UNESP] Lüer, Larry Milián-Medina, Begoña Gierschner, Johannes |
| author2_role |
author author author author author |
| dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) IMDEA Nanoscience University of Valencia |
| dc.contributor.author.fl_str_mv |
Oliveira, Eliezer Fernando [UNESP] Shi, Junqing Lavarda, Francisco Carlos [UNESP] Lüer, Larry Milián-Medina, Begoña Gierschner, Johannes |
| description |
A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times. |
| publishDate |
2017 |
| dc.date.none.fl_str_mv |
2017-07-21 2018-12-11T17:33:14Z 2018-12-11T17:33:14Z |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
| dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1063/1.4993216 Journal of Chemical Physics, v. 147, n. 3, 2017. 0021-9606 http://hdl.handle.net/11449/179033 10.1063/1.4993216 2-s2.0-85024876902 2-s2.0-85024876902.pdf |
| url |
http://dx.doi.org/10.1063/1.4993216 http://hdl.handle.net/11449/179033 |
| identifier_str_mv |
Journal of Chemical Physics, v. 147, n. 3, 2017. 0021-9606 10.1063/1.4993216 2-s2.0-85024876902 2-s2.0-85024876902.pdf |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
Journal of Chemical Physics 1,252 |
| dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.format.none.fl_str_mv |
application/pdf |
| dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
| instname_str |
Universidade Estadual Paulista (UNESP) |
| instacron_str |
UNESP |
| institution |
UNESP |
| reponame_str |
Repositório Institucional da UNESP |
| collection |
Repositório Institucional da UNESP |
| repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
| repository.mail.fl_str_mv |
|
| _version_ |
1808129520695246848 |