Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculati...

Autores
Erben, Mauricio Federico
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the conformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
Carbimazole
Quantum Chemical Calculations
Infrared Spectrum
Raman Spectrum
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:11336/24802
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]Erben, Mauricio FedericoCarbimazoleQuantum Chemical CalculationsInfrared SpectrumRaman Spectrumhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the conformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaElsevier Science2014-01-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/24802Erben, Mauricio Federico; Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]; Elsevier Science; Journal of Molecular Structure; 1056-1057; 6-1-2014; 216-2180022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2013.10.035info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286013008818info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:03:59Zoai:ri.conicet.gov.ar:11336/24802instacron: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 10:03:59.299CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
title Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
spellingShingle Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
Erben, Mauricio Federico
Carbimazole
Quantum Chemical Calculations
Infrared Spectrum
Raman Spectrum
title_short Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
title_full Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
title_fullStr Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
title_full_unstemmed Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
title_sort Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
dc.creator.none.fl_str_mv Erben, Mauricio Federico
author Erben, Mauricio Federico
author_facet Erben, Mauricio Federico
author_role author
dc.subject.none.fl_str_mv Carbimazole
Quantum Chemical Calculations
Infrared Spectrum
Raman Spectrum
topic Carbimazole
Quantum Chemical Calculations
Infrared Spectrum
Raman Spectrum
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 title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the conformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
description The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the conformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.
publishDate 2014
dc.date.none.fl_str_mv 2014-01-06
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/11336/24802
Erben, Mauricio Federico; Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]; Elsevier Science; Journal of Molecular Structure; 1056-1057; 6-1-2014; 216-218
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/24802
identifier_str_mv Erben, Mauricio Federico; Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]; Elsevier Science; Journal of Molecular Structure; 1056-1057; 6-1-2014; 216-218
0022-2860
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.molstruc.2013.10.035
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286013008818
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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