Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona
Computational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- one
| dc.creator | Núñez, Jesús | |
| dc.creator | Marquez Brazon, Edgar Alexander | |
| dc.creator | Rivas, Carlos F. | |
| dc.creator | Urdaneta, Neudo A. | |
| dc.date | 2019-01-23T20:33:19Z | |
| dc.date | 2019-01-23T20:33:19Z | |
| dc.date | 2017-06-02 | |
| dc.date.accessioned | 2023-10-03T20:02:30Z | |
| dc.date.available | 2023-10-03T20:02:30Z | |
| dc.identifier | 18565301 | |
| dc.identifier | http://hdl.handle.net/11323/2153 | |
| dc.identifier | Corporación Universidad de la Costa | |
| dc.identifier | REDICUC - Repositorio CUC | |
| dc.identifier | https://repositorio.cuc.edu.co/ | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/9174076 | |
| dc.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. | |
| dc.format | application/pdf | |
| dc.language | spa | |
| dc.publisher | Avances en Quimica | |
| dc.rights | Atribución – No comercial – Compartir igual | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.rights | http://purl.org/coar/access_right/c_abf2 | |
| dc.subject | 3-Benzylidenethiochroman-4-one | |
| dc.subject | DFT | |
| dc.subject | Sigmatropic rearrangement | |
| dc.subject | Transition state | |
| dc.title | Estudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-ona | |
| dc.title | Computational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- one | |
| dc.type | Artículo de revista | |
| dc.type | http://purl.org/coar/resource_type/c_6501 | |
| dc.type | Text | |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
| dc.type | http://purl.org/redcol/resource_type/ART | |
| dc.type | info:eu-repo/semantics/acceptedVersion | |
| dc.type | http://purl.org/coar/version/c_ab4af688f83e57aa |