Verification of the vibrational theoretical assignment of the DADP using isotopic labelling

This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, r...

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Autores:
Espinosa-Fuentes, Eduardo Antonio
Meza-Fuentes, Edgardo
Colpas-Castillo, Fredy
Castro-Suarez, John R.
Chiquillo-Correa, Gilberto
Mora, Malka
Tipo de recurso:
Article of journal
Fecha de publicación:
2018
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/68489
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/68489
http://bdigital.unal.edu.co/69522/
Palabra clave:
62 Ingeniería y operaciones afines / Engineering
diacetone diperoxide
isotopomer
Raman and infrared spectroscopy
molecular vibration
diacetona diperóxido
isotopómero
espectroscopia Raman e infrarroja
vibración molecular
Rights
openAccess
License
Atribución-NoComercial 4.0 Internacional
id UNACIONAL2_95c9910e44318140353df75225442e20
oai_identifier_str oai:repositorio.unal.edu.co:unal/68489
network_acronym_str UNACIONAL2
network_name_str Universidad Nacional de Colombia
repository_id_str
dc.title.spa.fl_str_mv Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
title Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
spellingShingle Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
62 Ingeniería y operaciones afines / Engineering
diacetone diperoxide
isotopomer
Raman and infrared spectroscopy
molecular vibration
diacetona diperóxido
isotopómero
espectroscopia Raman e infrarroja
vibración molecular
title_short Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
title_full Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
title_fullStr Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
title_full_unstemmed Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
title_sort Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
dc.creator.fl_str_mv Espinosa-Fuentes, Eduardo Antonio
Meza-Fuentes, Edgardo
Colpas-Castillo, Fredy
Castro-Suarez, John R.
Chiquillo-Correa, Gilberto
Mora, Malka
dc.contributor.author.spa.fl_str_mv Espinosa-Fuentes, Eduardo Antonio
Meza-Fuentes, Edgardo
Colpas-Castillo, Fredy
Castro-Suarez, John R.
Chiquillo-Correa, Gilberto
Mora, Malka
dc.subject.ddc.spa.fl_str_mv 62 Ingeniería y operaciones afines / Engineering
topic 62 Ingeniería y operaciones afines / Engineering
diacetone diperoxide
isotopomer
Raman and infrared spectroscopy
molecular vibration
diacetona diperóxido
isotopómero
espectroscopia Raman e infrarroja
vibración molecular
dc.subject.proposal.spa.fl_str_mv diacetone diperoxide
isotopomer
Raman and infrared spectroscopy
molecular vibration
diacetona diperóxido
isotopómero
espectroscopia Raman e infrarroja
vibración molecular
description This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations.
publishDate 2018
dc.date.issued.spa.fl_str_mv 2018-04-01
dc.date.accessioned.spa.fl_str_mv 2019-07-03T06:55:39Z
dc.date.available.spa.fl_str_mv 2019-07-03T06:55:39Z
dc.type.spa.fl_str_mv Artículo de revista
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dc.identifier.issn.spa.fl_str_mv ISSN: 2346-2183
dc.identifier.uri.none.fl_str_mv https://repositorio.unal.edu.co/handle/unal/68489
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identifier_str_mv ISSN: 2346-2183
url https://repositorio.unal.edu.co/handle/unal/68489
http://bdigital.unal.edu.co/69522/
dc.language.iso.spa.fl_str_mv spa
language spa
dc.relation.spa.fl_str_mv https://revistas.unal.edu.co/index.php/dyna/article/view/60221
dc.relation.ispartof.spa.fl_str_mv Universidad Nacional de Colombia Revistas electrónicas UN Dyna
Dyna
dc.relation.references.spa.fl_str_mv Espinosa-Fuentes, Eduardo Antonio and Meza-Fuentes, Edgardo and Colpas-Castillo, Fredy and Castro-Suarez, John R. and Chiquillo-Correa, Gilberto and Mora, Malka (2018) Verification of the vibrational theoretical assignment of the DADP using isotopic labelling. DYNA, 85 (205). pp. 64-68. ISSN 2346-2183
dc.rights.spa.fl_str_mv Derechos reservados - Universidad Nacional de Colombia
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_abf2
dc.rights.license.spa.fl_str_mv Atribución-NoComercial 4.0 Internacional
dc.rights.uri.spa.fl_str_mv http://creativecommons.org/licenses/by-nc/4.0/
dc.rights.accessrights.spa.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv Atribución-NoComercial 4.0 Internacional
Derechos reservados - Universidad Nacional de Colombia
http://creativecommons.org/licenses/by-nc/4.0/
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.mimetype.spa.fl_str_mv application/pdf
dc.publisher.spa.fl_str_mv Universidad Nacional de Colombia - Sede Medellín - Facultad de Minas
institution Universidad Nacional de Colombia
bitstream.url.fl_str_mv https://repositorio.unal.edu.co/bitstream/unal/68489/1/60221-384241-2-PB.pdf
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spelling Atribución-NoComercial 4.0 InternacionalDerechos reservados - Universidad Nacional de Colombiahttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Espinosa-Fuentes, Eduardo Antonio22840c52-86f8-41bd-9b0f-45ec315d50a4300Meza-Fuentes, Edgardo55337da4-a8b3-4f57-8222-7e1dbac13848300Colpas-Castillo, Fredy249ff979-3514-4e63-8cf1-efa43e84a6dc300Castro-Suarez, John R.f8c6882e-292e-4bdc-b650-96899af49c34300Chiquillo-Correa, Gilberto32da82e7-8a8e-4d5a-92a1-ae708d7e6a00300Mora, Malkaa8a16e6e-9722-43e1-84d8-b9c284ba701e3002019-07-03T06:55:39Z2019-07-03T06:55:39Z2018-04-01ISSN: 2346-2183https://repositorio.unal.edu.co/handle/unal/68489http://bdigital.unal.edu.co/69522/This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations.Este trabajo trata sobre la comparación de la asignación teórica del espectro vibracional de DADP con los desplazamientos experimentales por marcación isotópica. Para ello, se sintetizaron los isotopómeros DADP-C4 y DADP-C2, los cuales son isotopómeros parcialmente marcados. DADP-C4 y DADP-C2 fueron sintetizados a partir de acetona marcada isotópicamente en los átomos de carbonos del grupo metilo y carbonilo, respectivamente. La acetona y los compuestos isotopómeros de DADP fueron caracterizados usando espectroscopia Raman e Infrarroja. Las asignaciones teóricas fueron tomadas de estudios previos sobre la distribución de energía potencial de un modo vibracional, el cual proporciona una aproximación a las coordenadas internas relacionadas con cada banda vibracional. La marcación isotópica selectiva nos permitió acercarnos a la dependencia de cada banda, debido a que, la energía de una vibración molecular depende también de la masa recíproca de los átomos involucrados. En general, los resultados mostraron que algunas bandas asignadas experimentalmente no coinciden con las asignaciones teóricas mediante simulaciones mecánicas cuánticas.application/pdfspaUniversidad Nacional de Colombia - Sede Medellín - Facultad de Minashttps://revistas.unal.edu.co/index.php/dyna/article/view/60221Universidad Nacional de Colombia Revistas electrónicas UN DynaDynaEspinosa-Fuentes, Eduardo Antonio and Meza-Fuentes, Edgardo and Colpas-Castillo, Fredy and Castro-Suarez, John R. and Chiquillo-Correa, Gilberto and Mora, Malka (2018) Verification of the vibrational theoretical assignment of the DADP using isotopic labelling. DYNA, 85 (205). pp. 64-68. ISSN 2346-218362 Ingeniería y operaciones afines / Engineeringdiacetone diperoxideisotopomerRaman and infrared spectroscopymolecular vibrationdiacetona diperóxidoisotopómeroespectroscopia Raman e infrarrojavibración molecularVerification of the vibrational theoretical assignment of the DADP using isotopic labellingArtículo de revistainfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Texthttp://purl.org/redcol/resource_type/ARTORIGINAL60221-384241-2-PB.pdfapplication/pdf1689106https://repositorio.unal.edu.co/bitstream/unal/68489/1/60221-384241-2-PB.pdf976ab80f742504afc051d673450efb29MD51THUMBNAIL60221-384241-2-PB.pdf.jpg60221-384241-2-PB.pdf.jpgGenerated Thumbnailimage/jpeg9855https://repositorio.unal.edu.co/bitstream/unal/68489/2/60221-384241-2-PB.pdf.jpgcc745a16f5afff55913014c38ecd27f2MD52unal/68489oai:repositorio.unal.edu.co:unal/684892023-06-04 23:03:03.389Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co

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