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...
- 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:
- https://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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| 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 |
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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 |
| dc.type.redcol.spa.fl_str_mv |
http://purl.org/redcol/resource_type/ART |
| dc.type.version.spa.fl_str_mv |
info:eu-repo/semantics/acceptedVersion |
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http://purl.org/coar/resource_type/c_6501 |
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acceptedVersion |
| dc.identifier.issn.spa.fl_str_mv |
18565301 |
| dc.identifier.uri.spa.fl_str_mv |
https://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 |
https://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 |
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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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Núñez, JesúsMarquez Brazon, Edgar AlexanderRivas, Carlos F.Urdaneta, Neudo A.2019-01-23T20:33:19Z2019-01-23T20:33:19Z2017-06-0218565301https://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.Núñez, Jesús-2851e64f-4445-4937-bd7e-9afba98c3f82-600Marquez Brazon, Edgar Alexander-6efca75f-b74b-4b64-8eaf-052d0dd77642-600Rivas, Carlos F.-58c3518c-f7bc-4db9-ab92-d2141601c74b-600Urdaneta, Neudo A.-eba35002-aa3a-4c6c-b784-13b8ced469f3-600spaAvances 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/acceptedVersionPublicationORIGINALEstudio 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/bitstreams/3e4264a7-f79b-4f28-a38c-e8de44e9ce32/downloadab157ffd8cda1adeeafb8064d7913479MD51LICENSElicense.txtlicense.txttext/plain; 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