Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/37533 |
Resumo: | The study on the fluorescence and UV–Vis absorption of some iminocoumarins at ambient temperature in several solvents showed a bathochromic shift with the increase of the solvent polarity. The use of the solvathochromic method allowed us to determine the dipole moment in both ground and excited states. The studied molecules exhibit much higher dipole moments in the excited state than in the ground state, which can be due to the redistribution of π-electron densities in the excited state making molecules more polar with higher dipole moments. Furthermore, HOMO–LUMO gap were also estimated theoretically using B3LYP/6–311 + G (d,p) level of theory; the low energy gap indicated the eventual charge transfer interaction occurring in the molecules, and responsible for their light emitting properties. |
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Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivativesIminocoumarinsDipole momentsSolvatochromic shiftIntramolecular charge transferTheoretical calculationsThe study on the fluorescence and UV–Vis absorption of some iminocoumarins at ambient temperature in several solvents showed a bathochromic shift with the increase of the solvent polarity. The use of the solvathochromic method allowed us to determine the dipole moment in both ground and excited states. The studied molecules exhibit much higher dipole moments in the excited state than in the ground state, which can be due to the redistribution of π-electron densities in the excited state making molecules more polar with higher dipole moments. Furthermore, HOMO–LUMO gap were also estimated theoretically using B3LYP/6–311 + G (d,p) level of theory; the low energy gap indicated the eventual charge transfer interaction occurring in the molecules, and responsible for their light emitting properties.Elsevier2023-05-05T10:47:18Z2019-04-05T00:00:00Z2019-04-05info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/37533eng0022-286010.1016/j.molstruc.2018.12.105Rabahi, AmalMakhloufi-Chebli, MalikaZaater, SihemBrahimi, MezianeSilva, Artur M.S.Boutemeur, Bayainfo: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:RCAAP2024-02-22T12:12:35Zoai:ria.ua.pt:10773/37533Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:08:09.347902Repositório 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 |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
title |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
spellingShingle |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives Rabahi, Amal Iminocoumarins Dipole moments Solvatochromic shift Intramolecular charge transfer Theoretical calculations |
title_short |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
title_full |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
title_fullStr |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
title_full_unstemmed |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
title_sort |
Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives |
author |
Rabahi, Amal |
author_facet |
Rabahi, Amal Makhloufi-Chebli, Malika Zaater, Sihem Brahimi, Meziane Silva, Artur M.S. Boutemeur, Baya |
author_role |
author |
author2 |
Makhloufi-Chebli, Malika Zaater, Sihem Brahimi, Meziane Silva, Artur M.S. Boutemeur, Baya |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Rabahi, Amal Makhloufi-Chebli, Malika Zaater, Sihem Brahimi, Meziane Silva, Artur M.S. Boutemeur, Baya |
dc.subject.por.fl_str_mv |
Iminocoumarins Dipole moments Solvatochromic shift Intramolecular charge transfer Theoretical calculations |
topic |
Iminocoumarins Dipole moments Solvatochromic shift Intramolecular charge transfer Theoretical calculations |
description |
The study on the fluorescence and UV–Vis absorption of some iminocoumarins at ambient temperature in several solvents showed a bathochromic shift with the increase of the solvent polarity. The use of the solvathochromic method allowed us to determine the dipole moment in both ground and excited states. The studied molecules exhibit much higher dipole moments in the excited state than in the ground state, which can be due to the redistribution of π-electron densities in the excited state making molecules more polar with higher dipole moments. Furthermore, HOMO–LUMO gap were also estimated theoretically using B3LYP/6–311 + G (d,p) level of theory; the low energy gap indicated the eventual charge transfer interaction occurring in the molecules, and responsible for their light emitting properties. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-04-05T00:00:00Z 2019-04-05 2023-05-05T10:47:18Z |
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/10773/37533 |
url |
http://hdl.handle.net/10773/37533 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0022-2860 10.1016/j.molstruc.2018.12.105 |
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.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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1799137735111344128 |