Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex

Producción Científica

Detalhes bibliográficos
Autores: Yáñez, Manuel, Montero‐Campillo, M. Merced, Alkorta, Ibon, Blanco Rodríguez, Susana, Verde Domínguez, Andrés, López Alonso, Juan Carlos
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/76279
Acesso em linha:https://doi.org/10.1002/chem.202500128
https://uvadoc.uva.es/handle/10324/76279
Access Level:acceso abierto
Palavra-chave:Aqueous Ferrocene Complex
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spelling Unveiling the Dual Nature of the Smallest Aqueous Ferrocene ComplexYáñez, ManuelMontero‐Campillo, M. MercedAlkorta, IbonBlanco Rodríguez, SusanaVerde Domínguez, AndrésLópez Alonso, Juan CarlosAqueous Ferrocene ComplexProducción CientíficaThe structure of the ferrocene-water ((Cp)2Fe:H2O) complex has been characterized by combining state of the art rotational spectroscopy and computational chemistry. Two structures have been retrieved experimentally where water interacts with two distinguished binding sites, the exo Cp π cloud and the planetary-like planar orbit around iron. The spectra of both conformers exhibit significant averaging effects due to the nearly free rotational dynamics of water. This is in good agreement with the exploration of the potential energy surface of (Cp)2Fe:H2O. For water interacting with the exo Cp π cloud, we found three axial conformers giving rise to twenty minima with small internal rotation barriers. Theoretical calculations reveal two minima for the observed equatorial complex. Water interacts with ferrocene quite strongly, exhibiting binding energies above −11 kJ/mol in all binding sites and contributing to small deformations in the structure of bare ferrocene.Este trabajo forma parte del proyecto de investigación: PID2021-125207NB-C31, PID2021-125207NB-C32 and PID2021-125207NB-C33 of the Ministerio de Ciencia, Innovaci\u00F3n y Universidades of Spain (MICINN). The authors also thank the Centro de Computaci\u00F3n Cient\u00EDfica of the UAM (CCC-UAM) for the generous allocation of computer time and continued technical support. SB, AV and JCL thank the Junta de Castilla y Le\u00F3n (INFRARED-FEDER IR2020-1-UVa02) for research funds.Open access funding provided by FEDER European Funds and the Junta De Castilla y León under the Research and Innovation Strategy for Smart Specialization (RIS3) of Castilla y León 2021-2027.Wiley-VCH2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://doi.org/10.1002/chem.202500128https://uvadoc.uva.es/handle/10324/76279reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidEspañolhttp://onlinelibrary.wiley.com/doi/10.1002/chem.202500128/abstractinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/762792026-06-13T12:44:47Z
dc.title.none.fl_str_mv Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
title Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
spellingShingle Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
Yáñez, Manuel
Aqueous Ferrocene Complex
title_short Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
title_full Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
title_fullStr Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
title_full_unstemmed Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
title_sort Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
dc.creator.none.fl_str_mv Yáñez, Manuel
Montero‐Campillo, M. Merced
Alkorta, Ibon
Blanco Rodríguez, Susana
Verde Domínguez, Andrés
López Alonso, Juan Carlos
author Yáñez, Manuel
author_facet Yáñez, Manuel
Montero‐Campillo, M. Merced
Alkorta, Ibon
Blanco Rodríguez, Susana
Verde Domínguez, Andrés
López Alonso, Juan Carlos
author_role author
author2 Montero‐Campillo, M. Merced
Alkorta, Ibon
Blanco Rodríguez, Susana
Verde Domínguez, Andrés
López Alonso, Juan Carlos
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Aqueous Ferrocene Complex
topic Aqueous Ferrocene Complex
description Producción Científica
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1002/chem.202500128
https://uvadoc.uva.es/handle/10324/76279
url https://doi.org/10.1002/chem.202500128
https://uvadoc.uva.es/handle/10324/76279
dc.language.none.fl_str_mv Español
language_invalid_str_mv Español
dc.relation.none.fl_str_mv http://onlinelibrary.wiley.com/doi/10.1002/chem.202500128/abstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812429

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