Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study

Detalhes bibliográficos
Autor(a) principal: Wang, Dandan
Data de Publicação: 2014
Outros Autores: Lü, Rui, Yuan, Minghu, Chen, Junsheng, Feng, Liqiang, Fu, Aiping, Tian, Fenghui, Varandas, António J. C., Chu, Tianshu
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/27841
https://doi.org/10.1016/j.cplett.2014.07.012
Resumo: We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the Osingle bondH bond and the twisted angle. It is predicted that TICT in S1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S1 state. The coupling of ESPT and TICT is energetically preferable.
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spelling Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT studyWe discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the Osingle bondH bond and the twisted angle. It is predicted that TICT in S1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S1 state. The coupling of ESPT and TICT is energetically preferable.Elsevier2014-08-28info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/27841http://hdl.handle.net/10316/27841https://doi.org/10.1016/j.cplett.2014.07.012engWANG, Dandan [et. al] - Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study. "Chemical Physics Letters". ISSN 0009-2614. Vol. 610-611 (2014) p. 179–1850009-2614http://www.sciencedirect.com/science/article/pii/S0009261414005879Wang, DandanLü, RuiYuan, MinghuChen, JunshengFeng, LiqiangFu, AipingTian, FenghuiVarandas, António J. C.Chu, Tianshuinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2019-06-02T10:19:31Zoai:estudogeral.uc.pt:10316/27841Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:53:39.338888Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
title Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
spellingShingle Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
Wang, Dandan
title_short Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
title_full Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
title_fullStr Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
title_full_unstemmed Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
title_sort Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study
author Wang, Dandan
author_facet Wang, Dandan
Lü, Rui
Yuan, Minghu
Chen, Junsheng
Feng, Liqiang
Fu, Aiping
Tian, Fenghui
Varandas, António J. C.
Chu, Tianshu
author_role author
author2 Lü, Rui
Yuan, Minghu
Chen, Junsheng
Feng, Liqiang
Fu, Aiping
Tian, Fenghui
Varandas, António J. C.
Chu, Tianshu
author2_role author
author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Wang, Dandan
Lü, Rui
Yuan, Minghu
Chen, Junsheng
Feng, Liqiang
Fu, Aiping
Tian, Fenghui
Varandas, António J. C.
Chu, Tianshu
description We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the Osingle bondH bond and the twisted angle. It is predicted that TICT in S1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S1 state. The coupling of ESPT and TICT is energetically preferable.
publishDate 2014
dc.date.none.fl_str_mv 2014-08-28
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://hdl.handle.net/10316/27841
http://hdl.handle.net/10316/27841
https://doi.org/10.1016/j.cplett.2014.07.012
url http://hdl.handle.net/10316/27841
https://doi.org/10.1016/j.cplett.2014.07.012
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv WANG, Dandan [et. al] - Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study. "Chemical Physics Letters". ISSN 0009-2614. Vol. 610-611 (2014) p. 179–185
0009-2614
http://www.sciencedirect.com/science/article/pii/S0009261414005879
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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