Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol

Autores
Caglieri, Silvana Claudia; Servetti, Gustavo Iván; Macaño, Héctor
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl groups in a multistep synthetic process. Geometric parameters of reactants: phenol, p-methyl phenol,p-nitro phenol were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 6-31+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained.
Fil: Caglieri, Silvana Claudia. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Fil: Servetti, Gustavo Iván. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Peer Reviewed
Materia
Acetilation
Organic synthesis
Acetic anhydride
Nivel de accesibilidad
acceso abierto
Condiciones de uso
Attribution-NonCommercial-NoDerivs 2.5 Argentina
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/15369
Acceder
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network_name_str Repositorio Institucional Abierto (UTN)
spelling Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenolCaglieri, Silvana ClaudiaServetti, Gustavo IvánMacaño, HéctorAcetilationOrganic synthesisAcetic anhydrideThe acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl groups in a multistep synthetic process. Geometric parameters of reactants: phenol, p-methyl phenol,p-nitro phenol were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 6-31+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained.Fil: Caglieri, Silvana Claudia. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.Fil: Servetti, Gustavo Iván. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.Peer Reviewedconferenceseries LLC Ltd2026-08-07T18:44:44Z2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdf24th Global Organic & Inorganic Chemistry Conference July 18-19, 2018 | Atlanta, USAhttps://hdl.handle.net/20.500.12272/15369enginfo:eu-repo/semantics/openAccessAttribution-NonCommercial-NoDerivs 2.5 Argentinahttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Caglieri, Silvana Claudia; Servetti, Gustavo Iván; Macaño, Héctor.https://creativecommons.org/licenses/by-nc-nd/4.0/reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:47:19Zoai:ria.utn.edu.ar:20.500.12272/15369instacron:UTNInstitucionalhttp://ria.utn.edu.ar/Universidad públicaNo correspondehttp://ria.utn.edu.ar/oaigestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:a2026-09-24 12:47:21.893Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
title Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
spellingShingle Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
Caglieri, Silvana Claudia
Acetilation
Organic synthesis
Acetic anhydride
title_short Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
title_full Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
title_fullStr Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
title_full_unstemmed Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
title_sort Theoretical study on Alcohols: Phenol, p-methylphenol and p-nitrophenol
dc.creator.none.fl_str_mv Caglieri, Silvana Claudia
Servetti, Gustavo Iván
Macaño, Héctor
author Caglieri, Silvana Claudia
author_facet Caglieri, Silvana Claudia
Servetti, Gustavo Iván
Macaño, Héctor
author_role author
author2 Servetti, Gustavo Iván
Macaño, Héctor
author2_role author
author
dc.subject.none.fl_str_mv Acetilation
Organic synthesis
Acetic anhydride
topic Acetilation
Organic synthesis
Acetic anhydride
dc.description.none.fl_txt_mv The acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl groups in a multistep synthetic process. Geometric parameters of reactants: phenol, p-methyl phenol,p-nitro phenol were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 6-31+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained.
Fil: Caglieri, Silvana Claudia. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Fil: Servetti, Gustavo Iván. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Química Ambiental; Argentina.
Peer Reviewed
description The acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl groups in a multistep synthetic process. Geometric parameters of reactants: phenol, p-methyl phenol,p-nitro phenol were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 6-31+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained.
publishDate 2018
dc.date.none.fl_str_mv 2018
2026-08-07T18:44:44Z
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv 24th Global Organic & Inorganic Chemistry Conference July 18-19, 2018 | Atlanta, USA
https://hdl.handle.net/20.500.12272/15369
identifier_str_mv 24th Global Organic & Inorganic Chemistry Conference July 18-19, 2018 | Atlanta, USA
url https://hdl.handle.net/20.500.12272/15369
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
Attribution-NonCommercial-NoDerivs 2.5 Argentina
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Caglieri, Silvana Claudia; Servetti, Gustavo Iván; Macaño, Héctor.
https://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivs 2.5 Argentina
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Caglieri, Silvana Claudia; Servetti, Gustavo Iván; Macaño, Héctor.
https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv pdf
application/pdf
dc.publisher.none.fl_str_mv conferenceseries LLC Ltd
publisher.none.fl_str_mv conferenceseries LLC Ltd
dc.source.none.fl_str_mv reponame:Repositorio Institucional Abierto (UTN)
instname:Universidad Tecnológica Nacional
reponame_str Repositorio Institucional Abierto (UTN)
collection Repositorio Institucional Abierto (UTN)
instname_str Universidad Tecnológica Nacional
repository.name.fl_str_mv Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional
repository.mail.fl_str_mv gestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.ar
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score 13.265058

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