From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data

Producción Científica

Detalles Bibliográficos
Autores: Uribe, Lina, Mendolicchio, Marco, Municio, Sofia, Mato Domínguez, Sergio, Alonso Alonso, Elena Rita, Alonso Hernández, José Luis, León Ona, Iker, Barone, Vincenzo
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2025
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/81565
Acceso en línea:https://doi.org/10.1021/acs.jpclett.5c01438
https://uvadoc.uva.es/handle/10324/81565
Access Level:acceso abierto
Palabra clave:Laser ablation
Rotational spectroscopy
Gas Phase
Molecular Interactions
Quantum Chemistry
23 Química
2210 Química Física
2206.07 Espectroscopia Molecular
id ES_73ccdd4c48c656553f94a8d5e260d0cd
oai_identifier_str oai:uvadoc.uva.es:10324/81565
network_acronym_str ES
network_name_str España
repository_id_str
spelling From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue dataUribe, LinaMendolicchio, MarcoMunicio, SofiaMato Domínguez, SergioAlonso Alonso, Elena RitaAlonso Hernández, José LuisLeón Ona, IkerBarone, VincenzoLaser ablationRotational spectroscopyGas PhaseMolecular InteractionsQuantum Chemistry23 Química2210 Química Física2206.07 Espectroscopia MolecularProducción CientíficaWe present an efficient semiexperimental protocol for determining spectroscopically accurate molecular structures from limited isotopologue data with a focus on medium-sized organic molecules. The availability of all monosubstituted isotopologues of norbornadiene enabled the determination of a complete semiexperimental (reqSE) equilibrium structure, establishing a reference for validating reduced-dimensionality approaches that avoid deuterium substitution. The rotational spectrum of norcamphor is reported here for the first time, providing a critical benchmark for assessing the method’s accuracy. By combining composite quantum-chemical calculations with a cost-effective vibrational correction scheme, the protocol achieves near-spectroscopic accuracy while substantially reducing the computational effort. This approach enables the structural characterization of large systems where extensive isotopic substitution is impractical, thereby broadening the applicability of semiexperimental methods in modern molecular spectroscopy.Este trabajo forma parte del proyecto de investigación Nacional "Proyectos de Generación de Conocimiento" PID2019-111396GB-I00 y la Junta de Castilla y León regional VA244P20American Chemical Society2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1021/acs.jpclett.5c01438https://uvadoc.uva.es/handle/10324/81565reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidInglésinfo:eu-repo/semantics/openAccessoai:uvadoc.uva.es:10324/815652026-06-13T12:44:47Z
dc.title.none.fl_str_mv From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
title From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
spellingShingle From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
Uribe, Lina
Laser ablation
Rotational spectroscopy
Gas Phase
Molecular Interactions
Quantum Chemistry
23 Química
2210 Química Física
2206.07 Espectroscopia Molecular
title_short From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
title_full From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
title_fullStr From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
title_full_unstemmed From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
title_sort From norbornadiene to norcamphor and camphor: reduced-cost semiexperimental structural refinement from limited isotopologue data
dc.creator.none.fl_str_mv Uribe, Lina
Mendolicchio, Marco
Municio, Sofia
Mato Domínguez, Sergio
Alonso Alonso, Elena Rita
Alonso Hernández, José Luis
León Ona, Iker
Barone, Vincenzo
author Uribe, Lina
author_facet Uribe, Lina
Mendolicchio, Marco
Municio, Sofia
Mato Domínguez, Sergio
Alonso Alonso, Elena Rita
Alonso Hernández, José Luis
León Ona, Iker
Barone, Vincenzo
author_role author
author2 Mendolicchio, Marco
Municio, Sofia
Mato Domínguez, Sergio
Alonso Alonso, Elena Rita
Alonso Hernández, José Luis
León Ona, Iker
Barone, Vincenzo
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Laser ablation
Rotational spectroscopy
Gas Phase
Molecular Interactions
Quantum Chemistry
23 Química
2210 Química Física
2206.07 Espectroscopia Molecular
topic Laser ablation
Rotational spectroscopy
Gas Phase
Molecular Interactions
Quantum Chemistry
23 Química
2210 Química Física
2206.07 Espectroscopia Molecular
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/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1021/acs.jpclett.5c01438
https://uvadoc.uva.es/handle/10324/81565
url https://doi.org/10.1021/acs.jpclett.5c01438
https://uvadoc.uva.es/handle/10324/81565
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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: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
_version_ 1869410835855572992
score 15.812429

Similares en LA Referencia