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
| Summary: | 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. |
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