Theoretical study of the formation of pyrazole and indazole carbamic acids

A theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the substituents and the solvent (using explicit and implicit solvent models) have been considered. In addition, the deprotonation of the carbamic acid...

ver descrição completa

Detalhes bibliográficos
Autores: Ferrer, Maxime, Alkorta, Ibon, Elguero, José
Formato: artículo
Fecha de publicación:2024
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/356172
Acesso em linha:http://hdl.handle.net/10261/356172
Access Level:acceso abierto
Palavra-chave:Keywords Pyrazole
Indazole
Carbamic acids
CO 2
DTF calculations
id ES_289d03380bd95db1c3bc061826bb5b25
oai_identifier_str oai:digital.csic.es:10261/356172
network_acronym_str ES
network_name_str España
repository_id_str
spelling Theoretical study of the formation of pyrazole and indazole carbamic acidsFerrer, MaximeAlkorta, IbonElguero, JoséKeywords PyrazoleIndazoleCarbamic acidsCO 2DTF calculationsA theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the substituents and the solvent (using explicit and implicit solvent models) have been considered. In addition, the deprotonation of the carbamic acid and its influence on the stability of the system has been calculated. In the neutral systems, only the formation of indazole-1-carbamic acid derivatives is favored vs. the non-covalent complexes between pyrazole or indazole with CO. The deprotonation of the carbamic acid highly stabilizes the system preventing its dissociation.Open Access funding provided thanks to the CRUE-CSIC agreement with Springer Nature. This work was carried out with finan- cial support from the Ministerio de Ciencia, Innovación y Universi- dades (PID2021-125207NB-C32).Kluwer Academic/Plenum PublishersConsejo Superior de Investigaciones Científicas (España)Ministerio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/356172reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32http://dx.doi.org/10.1007/s11224-024-02286-5Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3561722026-05-22T06:33:51Z
dc.title.none.fl_str_mv Theoretical study of the formation of pyrazole and indazole carbamic acids
title Theoretical study of the formation of pyrazole and indazole carbamic acids
spellingShingle Theoretical study of the formation of pyrazole and indazole carbamic acids
Ferrer, Maxime
Keywords Pyrazole
Indazole
Carbamic acids
CO 2
DTF calculations
title_short Theoretical study of the formation of pyrazole and indazole carbamic acids
title_full Theoretical study of the formation of pyrazole and indazole carbamic acids
title_fullStr Theoretical study of the formation of pyrazole and indazole carbamic acids
title_full_unstemmed Theoretical study of the formation of pyrazole and indazole carbamic acids
title_sort Theoretical study of the formation of pyrazole and indazole carbamic acids
dc.creator.none.fl_str_mv Ferrer, Maxime
Alkorta, Ibon
Elguero, José
author Ferrer, Maxime
author_facet Ferrer, Maxime
Alkorta, Ibon
Elguero, José
author_role author
author2 Alkorta, Ibon
Elguero, José
author2_role author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Keywords Pyrazole
Indazole
Carbamic acids
CO 2
DTF calculations
topic Keywords Pyrazole
Indazole
Carbamic acids
CO 2
DTF calculations
description A theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the substituents and the solvent (using explicit and implicit solvent models) have been considered. In addition, the deprotonation of the carbamic acid and its influence on the stability of the system has been calculated. In the neutral systems, only the formation of indazole-1-carbamic acid derivatives is favored vs. the non-covalent complexes between pyrazole or indazole with CO. The deprotonation of the carbamic acid highly stabilizes the system preventing its dissociation.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/356172
url http://hdl.handle.net/10261/356172
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32
http://dx.doi.org/10.1007/s11224-024-02286-5
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Kluwer Academic/Plenum Publishers
publisher.none.fl_str_mv Kluwer Academic/Plenum Publishers
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
_version_ 1869404955917418496
score 15,811543

Registos relacionados