Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism

Autores
Rossi Fernandez, Ana Cecilia; Meier, Lorena Alejandra; Castellani, Norberto Jorge
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Biomolecules nondissociative adsorption on noble metals is a key process in metallic biosensors implying several questions related to the stability and orientation of such molecules. Here, the neurotransmitter dopamine (DA) adsorption on silver surface is investigated in the context of density functional theory (DFT). Two different dopamine isomers, the neutral (NDA) and zwitterionic (ZDA) species, and two different silver surfaces, Ag (110) and Ag(111), were considered. NDA shows relatively large binding energies, compared to previously studied π-π bonded systems. ZDA adsorbs even much more strongly although this species is less stable than NDA in vacuum. To elucidate the nature of the interaction between adsorbate and substrate, an electronic structure analysis was performed. Adsorbed NDA species suffers the loss of electronic charge, accompanied by a downshift of its molecular levels and the appearance of an attractive interaction of coulombic nature between adsorbate and substrate. The significant ZDA binding can be related to larger electron transfer and coupling between ZDA and Ag orbitals. Moreover, for both species, an important contribution of attractive noncovalent interactions of different degrees can be observed. The Ag substrate produces several modifications on NDA and ZDA vibrational frequencies. Noticeably relevant are the large red/blue shifts undergone by the N-H/O-H stretching bands of zwitterionic species, of up to −670/+430 cm−1.
Fil: Rossi Fernandez, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Meier, Lorena Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
ADSORPTION
AG
DENSITY FUNCTIONAL THEORY
NEUTRAL DOPAMINE
SILVER
VASP
ZWITTERIONIC DOPAMINE
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:11336/120975
Acceder
id CONICETDig_630cfb516e39564a3a39a1719dd11f4d
oai_identifier_str oai:ri.conicet.gov.ar:11336/120975
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanismRossi Fernandez, Ana CeciliaMeier, Lorena AlejandraCastellani, Norberto JorgeADSORPTIONAGDENSITY FUNCTIONAL THEORYNEUTRAL DOPAMINESILVERVASPZWITTERIONIC DOPAMINEhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2Biomolecules nondissociative adsorption on noble metals is a key process in metallic biosensors implying several questions related to the stability and orientation of such molecules. Here, the neurotransmitter dopamine (DA) adsorption on silver surface is investigated in the context of density functional theory (DFT). Two different dopamine isomers, the neutral (NDA) and zwitterionic (ZDA) species, and two different silver surfaces, Ag (110) and Ag(111), were considered. NDA shows relatively large binding energies, compared to previously studied π-π bonded systems. ZDA adsorbs even much more strongly although this species is less stable than NDA in vacuum. To elucidate the nature of the interaction between adsorbate and substrate, an electronic structure analysis was performed. Adsorbed NDA species suffers the loss of electronic charge, accompanied by a downshift of its molecular levels and the appearance of an attractive interaction of coulombic nature between adsorbate and substrate. The significant ZDA binding can be related to larger electron transfer and coupling between ZDA and Ag orbitals. Moreover, for both species, an important contribution of attractive noncovalent interactions of different degrees can be observed. The Ag substrate produces several modifications on NDA and ZDA vibrational frequencies. Noticeably relevant are the large red/blue shifts undergone by the N-H/O-H stretching bands of zwitterionic species, of up to −670/+430 cm−1.Fil: Rossi Fernandez, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Meier, Lorena Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaJohn Wiley & Sons Inc2018-09-27info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/120975Rossi Fernandez, Ana Cecilia; Meier, Lorena Alejandra; Castellani, Norberto Jorge; Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 119; 5; 27-9-2018; 1-20; e258170020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25817info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25817info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:18Zoai:ri.conicet.gov.ar:11336/120975instacron: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:34982025-09-03 09:46:19.23CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
title Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
spellingShingle Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
Rossi Fernandez, Ana Cecilia
ADSORPTION
AG
DENSITY FUNCTIONAL THEORY
NEUTRAL DOPAMINE
SILVER
VASP
ZWITTERIONIC DOPAMINE
title_short Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
title_full Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
title_fullStr Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
title_full_unstemmed Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
title_sort Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism
dc.creator.none.fl_str_mv Rossi Fernandez, Ana Cecilia
Meier, Lorena Alejandra
Castellani, Norberto Jorge
author Rossi Fernandez, Ana Cecilia
author_facet Rossi Fernandez, Ana Cecilia
Meier, Lorena Alejandra
Castellani, Norberto Jorge
author_role author
author2 Meier, Lorena Alejandra
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv ADSORPTION
AG
DENSITY FUNCTIONAL THEORY
NEUTRAL DOPAMINE
SILVER
VASP
ZWITTERIONIC DOPAMINE
topic ADSORPTION
AG
DENSITY FUNCTIONAL THEORY
NEUTRAL DOPAMINE
SILVER
VASP
ZWITTERIONIC DOPAMINE
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Biomolecules nondissociative adsorption on noble metals is a key process in metallic biosensors implying several questions related to the stability and orientation of such molecules. Here, the neurotransmitter dopamine (DA) adsorption on silver surface is investigated in the context of density functional theory (DFT). Two different dopamine isomers, the neutral (NDA) and zwitterionic (ZDA) species, and two different silver surfaces, Ag (110) and Ag(111), were considered. NDA shows relatively large binding energies, compared to previously studied π-π bonded systems. ZDA adsorbs even much more strongly although this species is less stable than NDA in vacuum. To elucidate the nature of the interaction between adsorbate and substrate, an electronic structure analysis was performed. Adsorbed NDA species suffers the loss of electronic charge, accompanied by a downshift of its molecular levels and the appearance of an attractive interaction of coulombic nature between adsorbate and substrate. The significant ZDA binding can be related to larger electron transfer and coupling between ZDA and Ag orbitals. Moreover, for both species, an important contribution of attractive noncovalent interactions of different degrees can be observed. The Ag substrate produces several modifications on NDA and ZDA vibrational frequencies. Noticeably relevant are the large red/blue shifts undergone by the N-H/O-H stretching bands of zwitterionic species, of up to −670/+430 cm−1.
Fil: Rossi Fernandez, Ana Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Meier, Lorena Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description Biomolecules nondissociative adsorption on noble metals is a key process in metallic biosensors implying several questions related to the stability and orientation of such molecules. Here, the neurotransmitter dopamine (DA) adsorption on silver surface is investigated in the context of density functional theory (DFT). Two different dopamine isomers, the neutral (NDA) and zwitterionic (ZDA) species, and two different silver surfaces, Ag (110) and Ag(111), were considered. NDA shows relatively large binding energies, compared to previously studied π-π bonded systems. ZDA adsorbs even much more strongly although this species is less stable than NDA in vacuum. To elucidate the nature of the interaction between adsorbate and substrate, an electronic structure analysis was performed. Adsorbed NDA species suffers the loss of electronic charge, accompanied by a downshift of its molecular levels and the appearance of an attractive interaction of coulombic nature between adsorbate and substrate. The significant ZDA binding can be related to larger electron transfer and coupling between ZDA and Ag orbitals. Moreover, for both species, an important contribution of attractive noncovalent interactions of different degrees can be observed. The Ag substrate produces several modifications on NDA and ZDA vibrational frequencies. Noticeably relevant are the large red/blue shifts undergone by the N-H/O-H stretching bands of zwitterionic species, of up to −670/+430 cm−1.
publishDate 2018
dc.date.none.fl_str_mv 2018-09-27
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/11336/120975
Rossi Fernandez, Ana Cecilia; Meier, Lorena Alejandra; Castellani, Norberto Jorge; Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 119; 5; 27-9-2018; 1-20; e25817
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/120975
identifier_str_mv Rossi Fernandez, Ana Cecilia; Meier, Lorena Alejandra; Castellani, Norberto Jorge; Neutral and zwitterionic dopamine species adsorbed on silver surfaces: A DFT investigation of interaction mechanism; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 119; 5; 27-9-2018; 1-20; e25817
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25817
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25817
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
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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
_version_ 1842268785995677696
score 13.13397

Publicaciones similares