Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone

Autores
Rocha, Mariana; Di Santo, Alfredo Alejandro; Ben Altabef, Aida; Gil, Diego Mauricio
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The molecular structure of 4-aminoacetophenone (PAAP) was determined by DFT calculations using different basis sets. The structural parameters, electronic properties and vibrational wavenumbrers of the optimized geometry have been determined. The vibrational wave-numbers of the fundamental modes of the title compound have been precisely assigned and analyzed and the theoretical results are com-pared with the experimental vibrations observing a very good correlation. TD-DFT approach was applied to assign the electronic transitions ob-served in the experimental UV-vis spectrum. The molecular electrostatic potential map was used to identify the possible electrophilic and nucleophilic sites. Natural bond orbital (NBO) analysis and atoms in molecules (AIM) approach are applied in order to quantify the relative strength of hydrogen bonding interactions and to account their effect on the stabilities of molecular arrangements. In addition, a detailed exploration of the intermolecular interactions that stabilizes the crystal packing has been performed by using the Hirshfeld surface analysis.
Fil: Rocha, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Di Santo, Alfredo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Materia
4-AMINOACETOPHENONE
HIRSHFELD
NBO
VIBRATIONAL
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/119075
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/119075
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenoneRocha, MarianaDi Santo, Alfredo AlejandroBen Altabef, AidaGil, Diego Mauricio4-AMINOACETOPHENONEHIRSHFELDNBOVIBRATIONALhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The molecular structure of 4-aminoacetophenone (PAAP) was determined by DFT calculations using different basis sets. The structural parameters, electronic properties and vibrational wavenumbrers of the optimized geometry have been determined. The vibrational wave-numbers of the fundamental modes of the title compound have been precisely assigned and analyzed and the theoretical results are com-pared with the experimental vibrations observing a very good correlation. TD-DFT approach was applied to assign the electronic transitions ob-served in the experimental UV-vis spectrum. The molecular electrostatic potential map was used to identify the possible electrophilic and nucleophilic sites. Natural bond orbital (NBO) analysis and atoms in molecules (AIM) approach are applied in order to quantify the relative strength of hydrogen bonding interactions and to account their effect on the stabilities of molecular arrangements. In addition, a detailed exploration of the intermolecular interactions that stabilizes the crystal packing has been performed by using the Hirshfeld surface analysis.Fil: Rocha, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Di Santo, Alfredo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaScience Publishing Corporation2019-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/119075Rocha, Mariana; Di Santo, Alfredo Alejandro; Ben Altabef, Aida; Gil, Diego Mauricio; Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone; Science Publishing Corporation; International Journal of Advanced Chemistry; 7; 5-2019; 1-122310-2977CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.14419/ijac.v7i1.14703info:eu-repo/semantics/altIdentifier/url/https://www.sciencepubco.com/index.php/IJAC/article/download/14703/15519info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:41:25Zoai:ri.conicet.gov.ar:11336/119075instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:41:25.493CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
title Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
spellingShingle Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
Rocha, Mariana
4-AMINOACETOPHENONE
HIRSHFELD
NBO
VIBRATIONAL
title_short Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
title_full Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
title_fullStr Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
title_full_unstemmed Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
title_sort Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
dc.creator.none.fl_str_mv Rocha, Mariana
Di Santo, Alfredo Alejandro
Ben Altabef, Aida
Gil, Diego Mauricio
author Rocha, Mariana
author_facet Rocha, Mariana
Di Santo, Alfredo Alejandro
Ben Altabef, Aida
Gil, Diego Mauricio
author_role author
author2 Di Santo, Alfredo Alejandro
Ben Altabef, Aida
Gil, Diego Mauricio
author2_role author
author
author
dc.subject.none.fl_str_mv 4-AMINOACETOPHENONE
HIRSHFELD
NBO
VIBRATIONAL
topic 4-AMINOACETOPHENONE
HIRSHFELD
NBO
VIBRATIONAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The molecular structure of 4-aminoacetophenone (PAAP) was determined by DFT calculations using different basis sets. The structural parameters, electronic properties and vibrational wavenumbrers of the optimized geometry have been determined. The vibrational wave-numbers of the fundamental modes of the title compound have been precisely assigned and analyzed and the theoretical results are com-pared with the experimental vibrations observing a very good correlation. TD-DFT approach was applied to assign the electronic transitions ob-served in the experimental UV-vis spectrum. The molecular electrostatic potential map was used to identify the possible electrophilic and nucleophilic sites. Natural bond orbital (NBO) analysis and atoms in molecules (AIM) approach are applied in order to quantify the relative strength of hydrogen bonding interactions and to account their effect on the stabilities of molecular arrangements. In addition, a detailed exploration of the intermolecular interactions that stabilizes the crystal packing has been performed by using the Hirshfeld surface analysis.
Fil: Rocha, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Di Santo, Alfredo Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
description The molecular structure of 4-aminoacetophenone (PAAP) was determined by DFT calculations using different basis sets. The structural parameters, electronic properties and vibrational wavenumbrers of the optimized geometry have been determined. The vibrational wave-numbers of the fundamental modes of the title compound have been precisely assigned and analyzed and the theoretical results are com-pared with the experimental vibrations observing a very good correlation. TD-DFT approach was applied to assign the electronic transitions ob-served in the experimental UV-vis spectrum. The molecular electrostatic potential map was used to identify the possible electrophilic and nucleophilic sites. Natural bond orbital (NBO) analysis and atoms in molecules (AIM) approach are applied in order to quantify the relative strength of hydrogen bonding interactions and to account their effect on the stabilities of molecular arrangements. In addition, a detailed exploration of the intermolecular interactions that stabilizes the crystal packing has been performed by using the Hirshfeld surface analysis.
publishDate 2019
dc.date.none.fl_str_mv 2019-05
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 http://hdl.handle.net/11336/119075
Rocha, Mariana; Di Santo, Alfredo Alejandro; Ben Altabef, Aida; Gil, Diego Mauricio; Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone; Science Publishing Corporation; International Journal of Advanced Chemistry; 7; 5-2019; 1-12
2310-2977
CONICET Digital
CONICET
url http://hdl.handle.net/11336/119075
identifier_str_mv Rocha, Mariana; Di Santo, Alfredo Alejandro; Ben Altabef, Aida; Gil, Diego Mauricio; Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone; Science Publishing Corporation; International Journal of Advanced Chemistry; 7; 5-2019; 1-12
2310-2977
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.14419/ijac.v7i1.14703
info:eu-repo/semantics/altIdentifier/url/https://www.sciencepubco.com/index.php/IJAC/article/download/14703/15519
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Science Publishing Corporation
publisher.none.fl_str_mv Science Publishing Corporation
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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