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Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
dc.contributor.author | Núñez, Jesús | spa |
dc.contributor.author | Marquez Brazon, Edgar Alexander | spa |
dc.contributor.author | Rivas, Carlos F. | spa |
dc.contributor.author | Urdaneta, Neudo A. | spa |
dc.date.accessioned | 2019-01-23T20:33:19Z | |
dc.date.available | 2019-01-23T20:33:19Z | |
dc.date.issued | 2017-06-02 | |
dc.identifier.issn | 18565301 | spa |
dc.identifier.uri | http://hdl.handle.net/11323/2153 | spa |
dc.description.abstract | 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. | spa |
dc.language.iso | spa | |
dc.publisher | Avances en Quimica | spa |
dc.rights | Atribución – No comercial – Compartir igual | spa |
dc.subject | 3-Benzylidenethiochroman-4-one | spa |
dc.subject | DFT | spa |
dc.subject | Sigmatropic rearrangement | spa |
dc.subject | Transition state | spa |
dc.title | Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona | spa |
dc.type | Artículo de revista | spa |
dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
dc.identifier.instname | Corporación Universidad de la Costa | spa |
dc.identifier.reponame | REDICUC - Repositorio CUC | spa |
dc.identifier.repourl | https://repositorio.cuc.edu.co/ | spa |
dc.title.translated | Computational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- one | spa |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/article | spa |
dc.type.redcol | http://purl.org/redcol/resource_type/ART | spa |
dc.type.version | info:eu-repo/semantics/acceptedVersion | spa |
dc.type.coarversion | http://purl.org/coar/version/c_ab4af688f83e57aa | spa |
dc.rights.coar | http://purl.org/coar/access_right/c_abf2 | spa |
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