Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate

Autores
Suarez, Gabriel Sebastian; Massa, Nestor Emilio; Jubert, Alicia Haydee; Jios, Jorge Luis; Autino, Juan Carlos; Romanelli, Gustavo Pablo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest energy conformers 2-acetylphenyl-2-naphthoate as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.
Fil: Suarez, Gabriel Sebastian. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina
Fil: Massa, Nestor Emilio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Jios, Jorge Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
Fil: Autino, Juan Carlos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Estudio de Compuestos Orgánicos; Argentina
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; Argentina
Materia
2-Acetylphenyl-2-Naphthoate
Ir
Raman
Nmr
Dft
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:11336/36734
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoateSuarez, Gabriel SebastianMassa, Nestor EmilioJubert, Alicia HaydeeJios, Jorge LuisAutino, Juan CarlosRomanelli, Gustavo Pablo2-Acetylphenyl-2-NaphthoateIrRamanNmrDfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest energy conformers 2-acetylphenyl-2-naphthoate as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.Fil: Suarez, Gabriel Sebastian. Universidad Nacional de La Plata. Facultad de Ingeniería; ArgentinaFil: Massa, Nestor Emilio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Jios, Jorge Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; ArgentinaFil: Autino, Juan Carlos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Estudio de Compuestos Orgánicos; ArgentinaFil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; ArgentinaElsevier2009-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/36734Suarez, Gabriel Sebastian; Massa, Nestor Emilio; Jubert, Alicia Haydee; Jios, Jorge Luis; Autino, Juan Carlos; et al.; Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 71; 5; 1-2009; 1989-19981386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2008.07.048info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142508004046info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:02:35Zoai:ri.conicet.gov.ar:11336/36734instacron: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:34982025-09-03 10:02:36.015CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
title Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
spellingShingle Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
Suarez, Gabriel Sebastian
2-Acetylphenyl-2-Naphthoate
Ir
Raman
Nmr
Dft
title_short Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
title_full Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
title_fullStr Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
title_full_unstemmed Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
title_sort Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
dc.creator.none.fl_str_mv Suarez, Gabriel Sebastian
Massa, Nestor Emilio
Jubert, Alicia Haydee
Jios, Jorge Luis
Autino, Juan Carlos
Romanelli, Gustavo Pablo
author Suarez, Gabriel Sebastian
author_facet Suarez, Gabriel Sebastian
Massa, Nestor Emilio
Jubert, Alicia Haydee
Jios, Jorge Luis
Autino, Juan Carlos
Romanelli, Gustavo Pablo
author_role author
author2 Massa, Nestor Emilio
Jubert, Alicia Haydee
Jios, Jorge Luis
Autino, Juan Carlos
Romanelli, Gustavo Pablo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv 2-Acetylphenyl-2-Naphthoate
Ir
Raman
Nmr
Dft
topic 2-Acetylphenyl-2-Naphthoate
Ir
Raman
Nmr
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest energy conformers 2-acetylphenyl-2-naphthoate as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.
Fil: Suarez, Gabriel Sebastian. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina
Fil: Massa, Nestor Emilio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Jios, Jorge Luis. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
Fil: Autino, Juan Carlos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Estudio de Compuestos Orgánicos; Argentina
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; Argentina
description Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest energy conformers 2-acetylphenyl-2-naphthoate as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/36734
Suarez, Gabriel Sebastian; Massa, Nestor Emilio; Jubert, Alicia Haydee; Jios, Jorge Luis; Autino, Juan Carlos; et al.; Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 71; 5; 1-2009; 1989-1998
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/36734
identifier_str_mv Suarez, Gabriel Sebastian; Massa, Nestor Emilio; Jubert, Alicia Haydee; Jios, Jorge Luis; Autino, Juan Carlos; et al.; Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 71; 5; 1-2009; 1989-1998
1386-1425
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2008.07.048
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142508004046
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.13397

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