Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations

Autores
Alvarez, Rosa Maria Susana; Farias, Ricardo Norberto; Hildebrandt, Peter
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The molecular structures of L-thyroxine (T4), 3,5,3′-triiodo-L- thyronine (T3) and 3,5-diiodo-L-thyronine (T2) were investigated by means of vibrational spectroscopy and density functional theory calculations using the B3LYP hybrid functional and the SDD effective core potential basis set, suitable for heavy atoms. The experimental data were obtained from FT-IR and Raman spectra of the thyroid hormones in the crystalline state. The combined experimental and theoretical approach allows a consistent assignment for most of the fundamental modes in the range between 100 and 1650 cm-1. It was found that, in general, the modes are largely localized in the individual rings and in the linkage connecting both rings. Hence it was possible to identify bands that are dominated by the internal coordinates of the ether bridge and the C-I stretchings. These bands are considered to be sensitive spectral markers for monitoring conformational changes of the hormones after insertion into phospholipid bilayers.
Fil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Farias, Ricardo Norberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Hildebrandt, Peter. Technishe Universitat Berlin; Alemania
Materia
DENSITY FUNCTIONAL THEORY
FERMI RESONANCE
HORMONES
MEMBRANE BINDING
VIBRATIONAL ANALYSIS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/95201
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/95201
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculationsAlvarez, Rosa Maria SusanaFarias, Ricardo NorbertoHildebrandt, PeterDENSITY FUNCTIONAL THEORYFERMI RESONANCEHORMONESMEMBRANE BINDINGVIBRATIONAL ANALYSIShttps://purl.org/becyt/ford/3.1https://purl.org/becyt/ford/3The molecular structures of L-thyroxine (T4), 3,5,3′-triiodo-L- thyronine (T3) and 3,5-diiodo-L-thyronine (T2) were investigated by means of vibrational spectroscopy and density functional theory calculations using the B3LYP hybrid functional and the SDD effective core potential basis set, suitable for heavy atoms. The experimental data were obtained from FT-IR and Raman spectra of the thyroid hormones in the crystalline state. The combined experimental and theoretical approach allows a consistent assignment for most of the fundamental modes in the range between 100 and 1650 cm-1. It was found that, in general, the modes are largely localized in the individual rings and in the linkage connecting both rings. Hence it was possible to identify bands that are dominated by the internal coordinates of the ether bridge and the C-I stretchings. These bands are considered to be sensitive spectral markers for monitoring conformational changes of the hormones after insertion into phospholipid bilayers.Fil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; ArgentinaFil: Farias, Ricardo Norberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; ArgentinaFil: Hildebrandt, Peter. Technishe Universitat Berlin; AlemaniaJohn Wiley & Sons Ltd2004-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/95201Alvarez, Rosa Maria Susana; Farias, Ricardo Norberto; Hildebrandt, Peter; Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 35; 11; 11-2004; 947-9550377-0486CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jrs.1239info:eu-repo/semantics/altIdentifier/doi/10.1002/jrs.1239info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:47:23Zoai:ri.conicet.gov.ar:11336/95201instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:47:23.596CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
title Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
spellingShingle Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
Alvarez, Rosa Maria Susana
DENSITY FUNCTIONAL THEORY
FERMI RESONANCE
HORMONES
MEMBRANE BINDING
VIBRATIONAL ANALYSIS
title_short Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
title_full Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
title_fullStr Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
title_full_unstemmed Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
title_sort Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations
dc.creator.none.fl_str_mv Alvarez, Rosa Maria Susana
Farias, Ricardo Norberto
Hildebrandt, Peter
author Alvarez, Rosa Maria Susana
author_facet Alvarez, Rosa Maria Susana
Farias, Ricardo Norberto
Hildebrandt, Peter
author_role author
author2 Farias, Ricardo Norberto
Hildebrandt, Peter
author2_role author
author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
FERMI RESONANCE
HORMONES
MEMBRANE BINDING
VIBRATIONAL ANALYSIS
topic DENSITY FUNCTIONAL THEORY
FERMI RESONANCE
HORMONES
MEMBRANE BINDING
VIBRATIONAL ANALYSIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/3.1
https://purl.org/becyt/ford/3
dc.description.none.fl_txt_mv The molecular structures of L-thyroxine (T4), 3,5,3′-triiodo-L- thyronine (T3) and 3,5-diiodo-L-thyronine (T2) were investigated by means of vibrational spectroscopy and density functional theory calculations using the B3LYP hybrid functional and the SDD effective core potential basis set, suitable for heavy atoms. The experimental data were obtained from FT-IR and Raman spectra of the thyroid hormones in the crystalline state. The combined experimental and theoretical approach allows a consistent assignment for most of the fundamental modes in the range between 100 and 1650 cm-1. It was found that, in general, the modes are largely localized in the individual rings and in the linkage connecting both rings. Hence it was possible to identify bands that are dominated by the internal coordinates of the ether bridge and the C-I stretchings. These bands are considered to be sensitive spectral markers for monitoring conformational changes of the hormones after insertion into phospholipid bilayers.
Fil: Alvarez, Rosa Maria Susana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Farias, Ricardo Norberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto Superior de Investigaciones Biológicas. Universidad Nacional de Tucumán. Instituto Superior de Investigaciones Biológicas; Argentina
Fil: Hildebrandt, Peter. Technishe Universitat Berlin; Alemania
description The molecular structures of L-thyroxine (T4), 3,5,3′-triiodo-L- thyronine (T3) and 3,5-diiodo-L-thyronine (T2) were investigated by means of vibrational spectroscopy and density functional theory calculations using the B3LYP hybrid functional and the SDD effective core potential basis set, suitable for heavy atoms. The experimental data were obtained from FT-IR and Raman spectra of the thyroid hormones in the crystalline state. The combined experimental and theoretical approach allows a consistent assignment for most of the fundamental modes in the range between 100 and 1650 cm-1. It was found that, in general, the modes are largely localized in the individual rings and in the linkage connecting both rings. Hence it was possible to identify bands that are dominated by the internal coordinates of the ether bridge and the C-I stretchings. These bands are considered to be sensitive spectral markers for monitoring conformational changes of the hormones after insertion into phospholipid bilayers.
publishDate 2004
dc.date.none.fl_str_mv 2004-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/95201
Alvarez, Rosa Maria Susana; Farias, Ricardo Norberto; Hildebrandt, Peter; Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 35; 11; 11-2004; 947-955
0377-0486
CONICET Digital
CONICET
url http://hdl.handle.net/11336/95201
identifier_str_mv Alvarez, Rosa Maria Susana; Farias, Ricardo Norberto; Hildebrandt, Peter; Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations; John Wiley & Sons Ltd; Journal Of Raman Spectroscopy; 35; 11; 11-2004; 947-955
0377-0486
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jrs.1239
info:eu-repo/semantics/altIdentifier/doi/10.1002/jrs.1239
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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