A reversible molecular switch based on the Biphenyl structure

Autores
Zoloff Michoff, Martin Eduardo; Castillo, Marcelo Ezequiel; Leiva, Ezequiel Pedro M.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a “closed” species (disulfide bridge oxidized, φ ∼ 28°) and an “opened” species (disulfide bridge reduced, φ ∼ 65°). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found.
Fil: Zoloff Michoff, Martin Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Castillo, Marcelo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Single Molecular Wire
Mechanical Properties
Dft
Au-S Chemistry
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:11336/26076
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A reversible molecular switch based on the Biphenyl structureZoloff Michoff, Martin EduardoCastillo, Marcelo EzequielLeiva, Ezequiel Pedro M.Single Molecular WireMechanical PropertiesDftAu-S Chemistryhttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a “closed” species (disulfide bridge oxidized, φ ∼ 28°) and an “opened” species (disulfide bridge reduced, φ ∼ 65°). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found.Fil: Zoloff Michoff, Martin Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Castillo, Marcelo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Chemical Society2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/26076Zoloff Michoff, Martin Eduardo; Castillo, Marcelo Ezequiel; Leiva, Ezequiel Pedro M.; A reversible molecular switch based on the Biphenyl structure; American Chemical Society; Journal of Physical Chemistry C; 117; 48; 11-2013; 25724-257321932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp4046963info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4046963info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:00:07Zoai:ri.conicet.gov.ar:11336/26076instacron: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 10:00:07.371CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A reversible molecular switch based on the Biphenyl structure
title A reversible molecular switch based on the Biphenyl structure
spellingShingle A reversible molecular switch based on the Biphenyl structure
Zoloff Michoff, Martin Eduardo
Single Molecular Wire
Mechanical Properties
Dft
Au-S Chemistry
title_short A reversible molecular switch based on the Biphenyl structure
title_full A reversible molecular switch based on the Biphenyl structure
title_fullStr A reversible molecular switch based on the Biphenyl structure
title_full_unstemmed A reversible molecular switch based on the Biphenyl structure
title_sort A reversible molecular switch based on the Biphenyl structure
dc.creator.none.fl_str_mv Zoloff Michoff, Martin Eduardo
Castillo, Marcelo Ezequiel
Leiva, Ezequiel Pedro M.
author Zoloff Michoff, Martin Eduardo
author_facet Zoloff Michoff, Martin Eduardo
Castillo, Marcelo Ezequiel
Leiva, Ezequiel Pedro M.
author_role author
author2 Castillo, Marcelo Ezequiel
Leiva, Ezequiel Pedro M.
author2_role author
author
dc.subject.none.fl_str_mv Single Molecular Wire
Mechanical Properties
Dft
Au-S Chemistry
topic Single Molecular Wire
Mechanical Properties
Dft
Au-S Chemistry
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a “closed” species (disulfide bridge oxidized, φ ∼ 28°) and an “opened” species (disulfide bridge reduced, φ ∼ 65°). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found.
Fil: Zoloff Michoff, Martin Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Castillo, Marcelo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a “closed” species (disulfide bridge oxidized, φ ∼ 28°) and an “opened” species (disulfide bridge reduced, φ ∼ 65°). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/26076
Zoloff Michoff, Martin Eduardo; Castillo, Marcelo Ezequiel; Leiva, Ezequiel Pedro M.; A reversible molecular switch based on the Biphenyl structure; American Chemical Society; Journal of Physical Chemistry C; 117; 48; 11-2013; 25724-25732
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/26076
identifier_str_mv Zoloff Michoff, Martin Eduardo; Castillo, Marcelo Ezequiel; Leiva, Ezequiel Pedro M.; A reversible molecular switch based on the Biphenyl structure; American Chemical Society; Journal of Physical Chemistry C; 117; 48; 11-2013; 25724-25732
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp4046963
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4046963
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
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.13397

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