Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties

Detalhes bibliográficos
Autor(a) principal: Pereira, Bruna T. L.
Data de Publicação: 2017
Outros Autores: Silva, Érika Ferreira, Gonçalves, Mateus A., Mancini, Daiana T., Ramalho, Teodorico C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFLA
Texto Completo: http://repositorio.ufla.br/jspui/handle/1/29638
Resumo: We have evaluated the solvent and thermal effects on spectroscopic parameters of 99Tc complexes coordinated to explicit water molecules. Molecular dynamics simulations were performed followed by hyperfine coupling constant calculations (). Our results show a significant increase of , which demonstrates that the studied compounds can be promising contrast agents in MRI.
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spelling Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic propertiesMolecular dynamicsEPR ParametersSpectroscopic propertiesDinâmica molecularParâmetros EPRPropriedades espectroscópicasWe have evaluated the solvent and thermal effects on spectroscopic parameters of 99Tc complexes coordinated to explicit water molecules. Molecular dynamics simulations were performed followed by hyperfine coupling constant calculations (). Our results show a significant increase of , which demonstrates that the studied compounds can be promising contrast agents in MRI.Hindawi2018-07-13T13:46:42Z2018-07-13T13:46:42Z2017info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfPERIRA, B. T. L. et al. Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties. Journal of Chemistry, [S. l.], v. 2017, p. 1-8, 2017. doi: https://doi.org/10.1155/2017/8102812.http://repositorio.ufla.br/jspui/handle/1/29638Journal of Chemistryreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLAhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessPereira, Bruna T. L.Silva, Érika FerreiraGonçalves, Mateus A.Mancini, Daiana T.Ramalho, Teodorico C.eng2018-07-13T13:46:42Zoai:localhost:1/29638Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2018-07-13T13:46:42Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false
dc.title.none.fl_str_mv Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
title Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
spellingShingle Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
Pereira, Bruna T. L.
Molecular dynamics
EPR Parameters
Spectroscopic properties
Dinâmica molecular
Parâmetros EPR
Propriedades espectroscópicas
title_short Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
title_full Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
title_fullStr Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
title_full_unstemmed Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
title_sort Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties
author Pereira, Bruna T. L.
author_facet Pereira, Bruna T. L.
Silva, Érika Ferreira
Gonçalves, Mateus A.
Mancini, Daiana T.
Ramalho, Teodorico C.
author_role author
author2 Silva, Érika Ferreira
Gonçalves, Mateus A.
Mancini, Daiana T.
Ramalho, Teodorico C.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Pereira, Bruna T. L.
Silva, Érika Ferreira
Gonçalves, Mateus A.
Mancini, Daiana T.
Ramalho, Teodorico C.
dc.subject.por.fl_str_mv Molecular dynamics
EPR Parameters
Spectroscopic properties
Dinâmica molecular
Parâmetros EPR
Propriedades espectroscópicas
topic Molecular dynamics
EPR Parameters
Spectroscopic properties
Dinâmica molecular
Parâmetros EPR
Propriedades espectroscópicas
description We have evaluated the solvent and thermal effects on spectroscopic parameters of 99Tc complexes coordinated to explicit water molecules. Molecular dynamics simulations were performed followed by hyperfine coupling constant calculations (). Our results show a significant increase of , which demonstrates that the studied compounds can be promising contrast agents in MRI.
publishDate 2017
dc.date.none.fl_str_mv 2017
2018-07-13T13:46:42Z
2018-07-13T13:46:42Z
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 PERIRA, B. T. L. et al. Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties. Journal of Chemistry, [S. l.], v. 2017, p. 1-8, 2017. doi: https://doi.org/10.1155/2017/8102812.
http://repositorio.ufla.br/jspui/handle/1/29638
identifier_str_mv PERIRA, B. T. L. et al. Exploring EPR parameters of 99Tc complexes for designing new MRI probes: coordination environment, solvent, and thermal effects on the spectroscopic properties. Journal of Chemistry, [S. l.], v. 2017, p. 1-8, 2017. doi: https://doi.org/10.1155/2017/8102812.
url http://repositorio.ufla.br/jspui/handle/1/29638
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Hindawi
publisher.none.fl_str_mv Hindawi
dc.source.none.fl_str_mv Journal of Chemistry
reponame:Repositório Institucional da UFLA
instname:Universidade Federal de Lavras (UFLA)
instacron:UFLA
instname_str Universidade Federal de Lavras (UFLA)
instacron_str UFLA
institution UFLA
reponame_str Repositório Institucional da UFLA
collection Repositório Institucional da UFLA
repository.name.fl_str_mv Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)
repository.mail.fl_str_mv nivaldo@ufla.br || repositorio.biblioteca@ufla.br
_version_ 1784549992620359680

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