Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions

The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond a...

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Autores: Blanco, Susana, López, Juan Carlos, Alcorta-Sánchez, Arturo, Elguero, José, Ferrer, Maxime, Alkorta, Ibon
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2026
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::00b2a445e8f94c0461ab6a9cfd987798
Acceso en línea:http://hdl.handle.net/10261/427652
https://api.elsevier.com/content/abstract/scopus_id/105028611136
Access Level:acceso abierto
Palabra clave:Potential energy surfaces
Machine learning
Rotational spectra
Microwave spectroscopy
Chemical bonding
Chemical compounds
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spelling Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactionsBlanco, SusanaLópez, Juan CarlosAlcorta-Sánchez, ArturoElguero, JoséFerrer, MaximeAlkorta, IbonPotential energy surfacesMachine learningRotational spectraMicrowave spectroscopyChemical bondingChemical compoundsThe complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond and a NH⋯O hydrogen bond. The TS internal rotation barrier that interconverts the oxygen atoms of CO2 has been calculated to be 10 kJ mol-1 at the CCSD(T) level. The electronic characteristics of the minimum and TS have been analyzed. Machine learning methods have been applied to predict the potential energy surface of the pyrazole⋯carbon dioxide complex.This work was carried out with financial support from the Ministerio de Ciencia, Innovación y Universidades (Project Nos. PID2021-125207NB-C32, PID2021-125207NB-C33, PID2024-156881NB-C21, and PID2024-156881NB-C22), and Junta de Castilla y León (Grant INFRARED-FEDER IR2020-1 UVa02). The authors acknowledge CTI (CSIC) for continued computational support.Peer reviewedAmerican Institute of PhysicsMinisterio de Ciencia, Innovación y Universidades (España)Junta de Castilla y LeónEuropean CommissionBlanco, Susana [0000-0002-1196-3844]López, Juan Carlos [0000-0003-1028-779X]Alcorta-Sánchez, Arturo [0009-0007-8081-3720]Elguero, José [0000-0002-9213-6858]Ferrer, Maxime [0000-0001-7838-9974]Alkorta, Ibon [000-0001-6876-6211]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/427652https://api.elsevier.com/content/abstract/scopus_id/105028611136reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C33info:eu-repo/grantAgreement/AEI//PID2024-156881NB-C21The Journal of Chemical Physicshttps://doi.org/10.1063/5.0312019Síinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::00b2a445e8f94c0461ab6a9cfd9877982026-05-22T06:33:51Z
dc.title.none.fl_str_mv Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
title Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
spellingShingle Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
Blanco, Susana
Potential energy surfaces
Machine learning
Rotational spectra
Microwave spectroscopy
Chemical bonding
Chemical compounds
title_short Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
title_full Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
title_fullStr Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
title_full_unstemmed Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
title_sort Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
dc.creator.none.fl_str_mv Blanco, Susana
López, Juan Carlos
Alcorta-Sánchez, Arturo
Elguero, José
Ferrer, Maxime
Alkorta, Ibon
author Blanco, Susana
author_facet Blanco, Susana
López, Juan Carlos
Alcorta-Sánchez, Arturo
Elguero, José
Ferrer, Maxime
Alkorta, Ibon
author_role author
author2 López, Juan Carlos
Alcorta-Sánchez, Arturo
Elguero, José
Ferrer, Maxime
Alkorta, Ibon
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Junta de Castilla y León
European Commission
Blanco, Susana [0000-0002-1196-3844]
López, Juan Carlos [0000-0003-1028-779X]
Alcorta-Sánchez, Arturo [0009-0007-8081-3720]
Elguero, José [0000-0002-9213-6858]
Ferrer, Maxime [0000-0001-7838-9974]
Alkorta, Ibon [000-0001-6876-6211]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Potential energy surfaces
Machine learning
Rotational spectra
Microwave spectroscopy
Chemical bonding
Chemical compounds
topic Potential energy surfaces
Machine learning
Rotational spectra
Microwave spectroscopy
Chemical bonding
Chemical compounds
description The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond and a NH⋯O hydrogen bond. The TS internal rotation barrier that interconverts the oxygen atoms of CO2 has been calculated to be 10 kJ mol-1 at the CCSD(T) level. The electronic characteristics of the minimum and TS have been analyzed. Machine learning methods have been applied to predict the potential energy surface of the pyrazole⋯carbon dioxide complex.
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/427652
https://api.elsevier.com/content/abstract/scopus_id/105028611136
url http://hdl.handle.net/10261/427652
https://api.elsevier.com/content/abstract/scopus_id/105028611136
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C33
info:eu-repo/grantAgreement/AEI//PID2024-156881NB-C21
The Journal of Chemical Physics
https://doi.org/10.1063/5.0312019
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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