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dc.creatorNúñez, Jesús
dc.creatorMarquez Brazon, Edgar Alexander
dc.creatorRivas, Carlos F.
dc.creatorUrdaneta, Neudo A.
dc.date.accessioned2019-01-23T20:33:19Z
dc.date.available2019-01-23T20:33:19Z
dc.date.issued2017-06-02
dc.identifier.issn18565301
dc.identifier.urihttp://hdl.handle.net/11323/2153
dc.description.abstractThis 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.isospaspa
dc.publisherAvances en Quimicaspa
dc.rightsAtribución – No comercial – Compartir igualspa
dc.subject3-Benzylidenethiochroman-4-onespa
dc.subjectDFTspa
dc.subjectSigmatropic rearrangementspa
dc.subjectTransition statespa
dc.titleEstudio computacional del rearreglo sigmatrópico [1,3] de la (Z)-3-(4-(dimetilamino)bencilidén)tiocroman-4-onaspa
dc.title.alternativeComputational study of [1,3] sigmatropic rearrangement of the (Z)-3-(4-(dimethylamino)benzyliden)thiocroman-4- onespa
dc.typeArticlespa


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