Quantum rate electrodynamics and resonant junction electronics of heterocyclic molecules

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversity of Minho-
Autor(es): dc.creatorNieto, Edgar Fabian Pinzón-
Autor(es): dc.creatorLopes, Laís Cristine-
Autor(es): dc.creatordos Santos, Adriano-
Autor(es): dc.creatorRaposo, Maria Manuela Marques-
Autor(es): dc.creatorBueno, Paulo Roberto-
Data de aceite: dc.date.accessioned2025-08-21T18:01:23Z-
Data de disponibilização: dc.date.available2025-08-21T18:01:23Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-10-10-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.electacta.2024.144749-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/299492-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/299492-
Descrição: dc.descriptionThe quantum rate theory provides a framework to understand electron-transfer reactions by correlating the electron-transfer rate constant (ν) with the quantum capacitance (Cq) and the molecular conductance (G). This theory, which is rooted in relativistic quantum electrodynamics, predicts a fundamental frequency ν=E/h for electron-transfer reactions, where E is the energy associated with the density of states Cq/e2. This work demonstrates the applicability of the quantum rate theory to the intermolecular charge transfer of push-pull heterocyclic compounds assembled over conducting electrodes. Remarkably, the observed differences between molecular junction electronics formed by push-pull molecules and the electrodynamics of electrochemical reactions on redox-active modified electrodes can be attributed solely to the adiabatic setting of the quantum conductance in push-pull molecular junctions. The electrolyte field-effect screening environment plays a crucial role in modulating the resonant quantum conductance dynamics of the molecule-bridge-electrode structure. In this context, the intermolecular electrodynamics within the frontier molecular orbital of push-pull heterocyclic molecules adhere to relativistic quantum mechanics, consistent with the predictions of the quantum rate theory.-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação para a Ciência e a Tecnologia-
Descrição: dc.descriptionDepartment of Engineering Physics and Mathematics Institute of Chemistry São Paulo State University, São Paulo-
Descrição: dc.descriptionCentre of Chemistry University of Minho, Campus de Gualtar, Braga-
Descrição: dc.descriptionDepartment of Engineering Physics and Mathematics Institute of Chemistry São Paulo State University, São Paulo-
Descrição: dc.descriptionCNPq: 2018/24525-9-
Descrição: dc.descriptionFundação para a Ciência e a Tecnologia: UID/QUI/0686/2016-
Descrição: dc.descriptionFundação para a Ciência e a Tecnologia: UID/QUI/0686/2020-
Idioma: dc.languageen-
Relação: dc.relationElectrochimica Acta-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDensity-of-states-
Palavras-chave: dc.subjectHeterocyclic molecule-
Palavras-chave: dc.subjectQuantum capacitance-
Palavras-chave: dc.subjectQuantum conductance-
Palavras-chave: dc.subjectQuantum electrodynamics-
Palavras-chave: dc.subjectQuantum rate theory-
Título: dc.titleQuantum rate electrodynamics and resonant junction electronics of heterocyclic molecules-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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