Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona

This research is based on a computational study of a [1,3] sigmatropic intramolecular hydrogen rearrangement for (Z)-3-(4-(dimethylamino)benzylidene)thiochroman-4-one, applying the Density Functional Theory with the exchangecorrelation functional B3LYP and 6-31G(d,p) set basis using software package...

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Autores:
Núñez, Jesús
Marquez Brazon, Edgar Alexander
Rivas, Carlos F.
Urdaneta, Neudo A.
Tipo de recurso:
Article of journal
Fecha de publicación:
2017
Institución:
Corporación Universidad de la Costa
Repositorio:
REDICUC - Repositorio CUC
Idioma:
spa
OAI Identifier:
oai:repositorio.cuc.edu.co:11323/2153
Acceso en línea:
http://hdl.handle.net/11323/2153
https://repositorio.cuc.edu.co/
Palabra clave:
3-Benzylidenethiochroman-4-one
DFT
Sigmatropic rearrangement
Transition state
Rights
openAccess
License
Atribución – No comercial – Compartir igual
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oai_identifier_str oai:repositorio.cuc.edu.co:11323/2153
network_acronym_str RCUC2
network_name_str REDICUC - Repositorio CUC
repository_id_str
dc.title.spa.fl_str_mv Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
dc.title.translated.spa.fl_str_mv Computational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- one
title Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
spellingShingle Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
3-Benzylidenethiochroman-4-one
DFT
Sigmatropic rearrangement
Transition state
title_short Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
title_full Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
title_fullStr Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
title_full_unstemmed Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
title_sort Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
dc.creator.fl_str_mv Núñez, Jesús
Marquez Brazon, Edgar Alexander
Rivas, Carlos F.
Urdaneta, Neudo A.
dc.contributor.author.spa.fl_str_mv Núñez, Jesús
Marquez Brazon, Edgar Alexander
Rivas, Carlos F.
Urdaneta, Neudo A.
dc.subject.spa.fl_str_mv 3-Benzylidenethiochroman-4-one
DFT
Sigmatropic rearrangement
Transition state
topic 3-Benzylidenethiochroman-4-one
DFT
Sigmatropic rearrangement
Transition state
description This research is based on a computational study of a [1,3] sigmatropic intramolecular hydrogen rearrangement for (Z)-3-(4-(dimethylamino)benzylidene)thiochroman-4-one, applying the Density Functional Theory with the exchangecorrelation functional B3LYP and 6-31G(d,p) set basis using software package Gaussian 09W. Two possible suprafacials and anatarafacials migrations of the hydrogen atom bonded to ring thiopyran-4-one of the (Z)-3-(4-(Dimethylamino)- benzylidene)thiochroman-4-one were evaluated, results show an activation energy of 4 Kcal/mol which is more favorable for a transition state featuring characteristics related to a [1,2] suprafacial shift, in comparison with the amount of activation energy of a [1,3] antarafacial shift transition state.
publishDate 2017
dc.date.issued.none.fl_str_mv 2017-06-02
dc.date.accessioned.none.fl_str_mv 2019-01-23T20:33:19Z
dc.date.available.none.fl_str_mv 2019-01-23T20:33:19Z
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.coar.spa.fl_str_mv http://purl.org/coar/resource_type/c_6501
dc.type.content.spa.fl_str_mv Text
dc.type.driver.spa.fl_str_mv info:eu-repo/semantics/article
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dc.type.version.spa.fl_str_mv info:eu-repo/semantics/acceptedVersion
format http://purl.org/coar/resource_type/c_6501
status_str acceptedVersion
dc.identifier.issn.spa.fl_str_mv 18565301
dc.identifier.uri.spa.fl_str_mv http://hdl.handle.net/11323/2153
dc.identifier.instname.spa.fl_str_mv Corporación Universidad de la Costa
dc.identifier.reponame.spa.fl_str_mv REDICUC - Repositorio CUC
dc.identifier.repourl.spa.fl_str_mv https://repositorio.cuc.edu.co/
identifier_str_mv 18565301
Corporación Universidad de la Costa
REDICUC - Repositorio CUC
url http://hdl.handle.net/11323/2153
https://repositorio.cuc.edu.co/
dc.language.iso.none.fl_str_mv spa
language spa
dc.rights.spa.fl_str_mv Atribución – No comercial – Compartir igual
dc.rights.accessrights.spa.fl_str_mv info:eu-repo/semantics/openAccess
dc.rights.coar.spa.fl_str_mv http://purl.org/coar/access_right/c_abf2
rights_invalid_str_mv Atribución – No comercial – Compartir igual
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.publisher.spa.fl_str_mv Avances en Quimica
institution Corporación Universidad de la Costa
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https://repositorio.cuc.edu.co/bitstream/11323/2153/2/license.txt
https://repositorio.cuc.edu.co/bitstream/11323/2153/4/Estudio%20computacional%20del%20rearreglo%20sigmatr%c3%b3pico%20%5b1%2c3%5d%20de%20la%20%28Z%29-3-%284-%28dimetilamino%29bencilid%c3%a9n%29tiocroman-4-ona.pdf.jpg
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spelling Núñez, Jesús2524e9eb8652ab516afb592aed7150a1300Marquez Brazon, Edgar Alexander984204a6f757a584c073619a96443ca5Rivas, Carlos F.88fa779eebe4752be1a39c6cbd208e53300Urdaneta, Neudo A.af0c97cea948c632e5c317556cea13773002019-01-23T20:33:19Z2019-01-23T20:33:19Z2017-06-0218565301http://hdl.handle.net/11323/2153Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/This research is based on a computational study of a [1,3] sigmatropic intramolecular hydrogen rearrangement for (Z)-3-(4-(dimethylamino)benzylidene)thiochroman-4-one, applying the Density Functional Theory with the exchangecorrelation functional B3LYP and 6-31G(d,p) set basis using software package Gaussian 09W. Two possible suprafacials and anatarafacials migrations of the hydrogen atom bonded to ring thiopyran-4-one of the (Z)-3-(4-(Dimethylamino)- benzylidene)thiochroman-4-one were evaluated, results show an activation energy of 4 Kcal/mol which is more favorable for a transition state featuring characteristics related to a [1,2] suprafacial shift, in comparison with the amount of activation energy of a [1,3] antarafacial shift transition state.spaAvances en QuimicaAtribución – No comercial – Compartir igualinfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf23-Benzylidenethiochroman-4-oneDFTSigmatropic rearrangementTransition stateEstudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-onaComputational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- oneArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/acceptedVersionORIGINALEstudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona.pdfEstudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona.pdfapplication/pdf583709https://repositorio.cuc.edu.co/bitstream/11323/2153/1/Estudio%20computacional%20del%20rearreglo%20sigmatr%c3%b3pico%20%5b1%2c3%5d%20de%20la%20%28Z%29-3-%284-%28dimetilamino%29bencilid%c3%a9n%29tiocroman-4-ona.pdfab157ffd8cda1adeeafb8064d7913479MD51open accessLICENSElicense.txtlicense.txttext/plain; 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