An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.3390/bios8010002 http://hdl.handle.net/11449/170651 |
Resumo: | We have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p) can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra. |
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Repositório Institucional da UNESP |
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An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandroloneFT-InfraredFT-RamanOxandroloneStanozololWe have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p) can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.Faculdade de Ciencias e Technologia (FCT) Universidade Estadual Paulista (UNESP) Presidente PrudenteFisiologia e Farmacodinamica University of Vale do Paraiba (UNIVAP) Sao Jose dos Campos, Shishima Hifumi Ave, 2911Biomedical Engineering Innovation Center-Biomedical Vibrational Spectroscopy Group Universidade Brasil-Rua Carolina FonsecaDepartamento de Física CCN Universidade Federal do Piauí (UFPI)Faculdade de Ciencias e Technologia (FCT) Universidade Estadual Paulista (UNESP) Presidente PrudenteUniversidade Estadual Paulista (Unesp)Sao Jose dos CamposUniversidade Brasil-Rua Carolina FonsecaUniversidade Federal do Piauí (UFPI)Lemma, Tibebe [UNESP]Souza, Fabiano de BarrosTellez Soto, Claudio A.Martin, Airton A.2018-12-11T16:51:51Z2018-12-11T16:51:51Z2017-12-26info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.3390/bios8010002Biosensors, v. 8, n. 1, 2017.2079-6374http://hdl.handle.net/11449/17065110.3390/bios80100022-s2.0-850418126712-s2.0-85041812671.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengBiosensors0,829info:eu-repo/semantics/openAccess2024-01-01T06:19:53Zoai:repositorio.unesp.br:11449/170651Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:51:14.413933Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
title |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
spellingShingle |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone Lemma, Tibebe [UNESP] FT-Infrared FT-Raman Oxandrolone Stanozolol |
title_short |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
title_full |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
title_fullStr |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
title_full_unstemmed |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
title_sort |
An FT-raman, FT-IR, and quantum chemical investigation of stanozolol and oxandrolone |
author |
Lemma, Tibebe [UNESP] |
author_facet |
Lemma, Tibebe [UNESP] Souza, Fabiano de Barros Tellez Soto, Claudio A. Martin, Airton A. |
author_role |
author |
author2 |
Souza, Fabiano de Barros Tellez Soto, Claudio A. Martin, Airton A. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Sao Jose dos Campos Universidade Brasil-Rua Carolina Fonseca Universidade Federal do Piauí (UFPI) |
dc.contributor.author.fl_str_mv |
Lemma, Tibebe [UNESP] Souza, Fabiano de Barros Tellez Soto, Claudio A. Martin, Airton A. |
dc.subject.por.fl_str_mv |
FT-Infrared FT-Raman Oxandrolone Stanozolol |
topic |
FT-Infrared FT-Raman Oxandrolone Stanozolol |
description |
We have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p) can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-12-26 2018-12-11T16:51:51Z 2018-12-11T16:51:51Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.3390/bios8010002 Biosensors, v. 8, n. 1, 2017. 2079-6374 http://hdl.handle.net/11449/170651 10.3390/bios8010002 2-s2.0-85041812671 2-s2.0-85041812671.pdf |
url |
http://dx.doi.org/10.3390/bios8010002 http://hdl.handle.net/11449/170651 |
identifier_str_mv |
Biosensors, v. 8, n. 1, 2017. 2079-6374 10.3390/bios8010002 2-s2.0-85041812671 2-s2.0-85041812671.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Biosensors 0,829 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129366594420736 |