Antiaromatic non-alternant heterocyclic compounds as molecular wires

“The dataset that supports the findings of this study are archived in the Universidad Autónoma de Madrid data repository e‐cienciaDatos in https://doi.org/10.21950/BLB9NR”

Detalles Bibliográficos
Autores: Leary, Edmund, Roldán Piñero, Carlos, Rico-Sánchez-Mateos, Rocío, Zotti, Linda Ángela
Tipo de recurso: artículo
Fecha de publicación:2024
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/711286
Acceso en línea:http://hdl.handle.net/10486/711286
https://dx.doi.org/10.1039/d3tc04266a
Access Level:acceso abierto
Palabra clave:electron-transport properties
antiaromatic pentalene
Green’s function techniques
Física
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spelling Antiaromatic non-alternant heterocyclic compounds as molecular wiresLeary, EdmundRoldán Piñero, CarlosRico-Sánchez-Mateos, RocíoZotti, Linda Ángelaelectron-transport propertiesantiaromatic pentaleneGreen’s function techniquesFísica“The dataset that supports the findings of this study are archived in the Universidad Autónoma de Madrid data repository e‐cienciaDatos in https://doi.org/10.21950/BLB9NR”We have theoretically studied the electron-transport properties of a family of molecular junctions containing the non-alternant antiaromatic pentalene moiety stabilised with various 5-membered heterocycles. For this purpose, we used a combination of density functional theory and Green’s function techniques. We have focussed on dithieno derivatives to understand if the relative position of the heteroatom influences the transport properties as significantly as it does the degree of antiaromaticity. We found that the heteroatom position does significantly affect the shape of the transmission curves, but there is no correlation between the degree of antiaromaticity and the magnitude of the transmission at the Fermi level. Overall, we find that this behaviour is well-modelled by tight-binding calculations and the graphical prediction scheme. On the other hand, curly arrow rules fail for certain isomers, regardless of the degree of antiaromaticity. Reasons for this discrepancy are discusseWe thank the Spanish MICIN for the María de Maeztu Programme for Units of Excellence in R&D (grant No. CEX2018-000805-M). Financial support from MCIN/AEI/10.13039/501100011033 is acknowledged by L. A. Z. (grant PID2021-125604NB-I00), E. L. (PID2021-127964NB-C21). We also thank the Universidad Autónoma de Madridand the Comunidad de Madrid (grants No. SI3/PJI/ 2021-00191). E. L. thanks the Comunidad de Madrid Atracción de Talento grant 2019-T1/IND-16384. IMDEA Nanociencia acknowledges support from the ‘Severo Ochoa’ Programme for Centres of Excellence in R&D (CEX2020-001039-SThe Royal Society of ChemistryDepartamento de Física de la Materia CondensadaFacultad de Ciencias20242024-02-22research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/711286https://dx.doi.org/10.1039/d3tc04266areponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7112862026-06-23T12:46:27Z
dc.title.none.fl_str_mv Antiaromatic non-alternant heterocyclic compounds as molecular wires
title Antiaromatic non-alternant heterocyclic compounds as molecular wires
spellingShingle Antiaromatic non-alternant heterocyclic compounds as molecular wires
Leary, Edmund
electron-transport properties
antiaromatic pentalene
Green’s function techniques
Física
title_short Antiaromatic non-alternant heterocyclic compounds as molecular wires
title_full Antiaromatic non-alternant heterocyclic compounds as molecular wires
title_fullStr Antiaromatic non-alternant heterocyclic compounds as molecular wires
title_full_unstemmed Antiaromatic non-alternant heterocyclic compounds as molecular wires
title_sort Antiaromatic non-alternant heterocyclic compounds as molecular wires
dc.creator.none.fl_str_mv Leary, Edmund
Roldán Piñero, Carlos
Rico-Sánchez-Mateos, Rocío
Zotti, Linda Ángela
author Leary, Edmund
author_facet Leary, Edmund
Roldán Piñero, Carlos
Rico-Sánchez-Mateos, Rocío
Zotti, Linda Ángela
author_role author
author2 Roldán Piñero, Carlos
Rico-Sánchez-Mateos, Rocío
Zotti, Linda Ángela
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Física de la Materia Condensada
Facultad de Ciencias
dc.subject.none.fl_str_mv electron-transport properties
antiaromatic pentalene
Green’s function techniques
Física
topic electron-transport properties
antiaromatic pentalene
Green’s function techniques
Física
description “The dataset that supports the findings of this study are archived in the Universidad Autónoma de Madrid data repository e‐cienciaDatos in https://doi.org/10.21950/BLB9NR”
publishDate 2024
dc.date.none.fl_str_mv 2024
2024-02-22
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/711286
https://dx.doi.org/10.1039/d3tc04266a
url http://hdl.handle.net/10486/711286
https://dx.doi.org/10.1039/d3tc04266a
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv The Royal Society of Chemistry
publisher.none.fl_str_mv The Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869423826654199808
score 15.300724

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