Computational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- one
| Autor: | Núñez, Jesús, Marquez Brazon, Edgar Alexander, Rivas, Carlos F., Urdaneta, Neudo A. |
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| Jazyk: | Spanish; Castilian |
| Rok vydání: | 2017 |
| Předmět: | |
| Zdroj: | REDICUC-Repositorio CUC Corporación Universidad de la Costa instacron:Corporación Universidad de la Costa |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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