Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis
We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level of theory. The electronic wavefunctions of reactants, intermediates,and...
- Autores:
-
Rodríguez-Serrano, Angela
Daza, Martha
Doerr, Markus
Villaveces, Jose Luis
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2012
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/74503
- Acceso en línea:
- https://repositorio.unal.edu.co/handle/unal/74503
http://bdigital.unal.edu.co/38980/
- Palabra clave:
- superoxide radical anion
density functional theory
QTAIM
reaction mechanism
proton transfer
1
4-pentadiene
- Rights
- openAccess
- License
- Atribución-NoComercial 4.0 Internacional
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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_abf2Rodríguez-Serrano, Angelaca240480-e971-4f4d-b6e2-2761e45aaa63300Daza, Martha1b3476b2-0122-4cb5-92f1-275d9c77c497300Doerr, Markusec6fa543-e809-4869-8006-39b6e4856dc8300Villaveces, Jose Luis1bafd561-a1a9-48a8-ad9e-e36732a693793002019-07-03T17:58:24Z2019-07-03T17:58:24Z2012https://repositorio.unal.edu.co/handle/unal/74503http://bdigital.unal.edu.co/38980/We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level of theory. The electronic wavefunctions of reactants, intermediates,and products were analyzed within theframework of the Quantum Theory ofAtoms in Molecules. The results showthe formation of strongly hydrogen bondedcomplexes between the 1,4-pentadien-3-yl anion and the hydroperoxylradical as the reaction products. Theseproduct complexes (PCs) are more stablethan the isolated reactants and muchmore stable than the isolated products.This reaction occurs via pre-reactivecomplexes which are more stable thanthe PCs and the transition states. This isin agreement with the fact that the netproton transfer reaction that leads to freeproducts is an endothermic and nonspontaneousprocess.application/pdfspaUniversidad Nacional de Colombiahttp://revistas.unal.edu.co/index.php/rcolquim/article/view/42916Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de QuímicaRevista Colombiana de QuímicaRevista Colombiana de Química; Vol. 41, núm. 3 (2012); 409-432 0120-2804Rodríguez-Serrano, Angela and Daza, Martha and Doerr, Markus and Villaveces, Jose Luis (2012) Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis. Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 409-432 0120-2804 .Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysisArtículo 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/ARTsuperoxide radical aniondensity functional theoryQTAIMreaction mechanismproton transfer14-pentadieneORIGINAL42916-198671-1-PB.pdfapplication/pdf574086https://repositorio.unal.edu.co/bitstream/unal/74503/1/42916-198671-1-PB.pdf8ab19a744412dbcd8dd3ebfe3c217ff5MD51THUMBNAIL42916-198671-1-PB.pdf.jpg42916-198671-1-PB.pdf.jpgGenerated Thumbnailimage/jpeg6666https://repositorio.unal.edu.co/bitstream/unal/74503/2/42916-198671-1-PB.pdf.jpge29331a2fe281da7ceeb0c840abf2c57MD52unal/74503oai:repositorio.unal.edu.co:unal/745032023-07-03 23:03:49.798Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co |
dc.title.spa.fl_str_mv |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
title |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
spellingShingle |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis superoxide radical anion density functional theory QTAIM reaction mechanism proton transfer 1 4-pentadiene |
title_short |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
title_full |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
title_fullStr |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
title_full_unstemmed |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
title_sort |
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis |
dc.creator.fl_str_mv |
Rodríguez-Serrano, Angela Daza, Martha Doerr, Markus Villaveces, Jose Luis |
dc.contributor.author.spa.fl_str_mv |
Rodríguez-Serrano, Angela Daza, Martha Doerr, Markus Villaveces, Jose Luis |
dc.subject.proposal.spa.fl_str_mv |
superoxide radical anion density functional theory QTAIM reaction mechanism proton transfer 1 4-pentadiene |
topic |
superoxide radical anion density functional theory QTAIM reaction mechanism proton transfer 1 4-pentadiene |
description |
We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level of theory. The electronic wavefunctions of reactants, intermediates,and products were analyzed within theframework of the Quantum Theory ofAtoms in Molecules. The results showthe formation of strongly hydrogen bondedcomplexes between the 1,4-pentadien-3-yl anion and the hydroperoxylradical as the reaction products. Theseproduct complexes (PCs) are more stablethan the isolated reactants and muchmore stable than the isolated products.This reaction occurs via pre-reactivecomplexes which are more stable thanthe PCs and the transition states. This isin agreement with the fact that the netproton transfer reaction that leads to freeproducts is an endothermic and nonspontaneousprocess. |
publishDate |
2012 |
dc.date.issued.spa.fl_str_mv |
2012 |
dc.date.accessioned.spa.fl_str_mv |
2019-07-03T17:58:24Z |
dc.date.available.spa.fl_str_mv |
2019-07-03T17:58:24Z |
dc.type.spa.fl_str_mv |
Artículo de revista |
dc.type.coar.fl_str_mv |
http://purl.org/coar/resource_type/c_2df8fbb1 |
dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.version.spa.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.coar.spa.fl_str_mv |
http://purl.org/coar/resource_type/c_6501 |
dc.type.coarversion.spa.fl_str_mv |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
dc.type.content.spa.fl_str_mv |
Text |
dc.type.redcol.spa.fl_str_mv |
http://purl.org/redcol/resource_type/ART |
format |
http://purl.org/coar/resource_type/c_6501 |
status_str |
publishedVersion |
dc.identifier.uri.none.fl_str_mv |
https://repositorio.unal.edu.co/handle/unal/74503 |
dc.identifier.eprints.spa.fl_str_mv |
http://bdigital.unal.edu.co/38980/ |
url |
https://repositorio.unal.edu.co/handle/unal/74503 http://bdigital.unal.edu.co/38980/ |
dc.language.iso.spa.fl_str_mv |
spa |
language |
spa |
dc.relation.spa.fl_str_mv |
http://revistas.unal.edu.co/index.php/rcolquim/article/view/42916 |
dc.relation.ispartof.spa.fl_str_mv |
Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de Química Revista Colombiana de Química |
dc.relation.ispartofseries.none.fl_str_mv |
Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 409-432 0120-2804 |
dc.relation.references.spa.fl_str_mv |
Rodríguez-Serrano, Angela and Daza, Martha and Doerr, Markus and Villaveces, Jose Luis (2012) Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis. Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 409-432 0120-2804 . |
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 |
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application/pdf |
dc.publisher.spa.fl_str_mv |
Universidad Nacional de Colombia |
institution |
Universidad Nacional de Colombia |
bitstream.url.fl_str_mv |
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