Estudio computacional de alquilaciones estereoselectivas de enolatos de litio

dc.contributorMiscione, Gian Pietro
dc.contributorZapata Rivera, Jhon Enrique
dc.contributorComputational Bio- Organic Chemistry Bogotá
dc.creatorHayek Orduz, Yasser
dc.date.accessioned2023-07-12T15:10:03Z
dc.date.accessioned2023-09-06T23:07:56Z
dc.date.available2023-07-12T15:10:03Z
dc.date.available2023-09-06T23:07:56Z
dc.date.created2023-07-12T15:10:03Z
dc.date.issued2020-06-12
dc.identifierhttp://hdl.handle.net/1992/68369
dc.identifierinstname:Universidad de los Andes
dc.identifierreponame:Repositorio Institucional Séneca
dc.identifierrepourl:https://repositorio.uniandes.edu.co/
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8726226
dc.description.abstractLa estereoselectividad es un factor crucial en la síntesis de compuestos biológicamente activos, y los auxiliares quirales desempeñan un papel fundamental en el control de esta propiedad. Se ha demostrado experimentalmente que el uso de 1,3-ditianos como auxiliares quirales permite lograr reacciones estereoselectivas, sin embargo, aún no se comprende completamente su funcionamiento. Con el fin de investigar cómo operan los 1,3-ditianos, se llevaron a cabo cálculos computacionales para estudiar las reacciones de enolización y alquilación utilizando tres auxiliares ditianos denominados Ditiano 1, Ditiano 2 y Ditiano 3. Como resultado, se obtuvieron las superficies de energía potencial correspondientes a los pasos de reacción de los auxiliares. Este estudio contribuye al desarrollo de métodos sintéticos para la obtención de moléculas que requieren el uso de auxiliares quirales en su ruta sintética.
dc.description.abstractStereoselectivity is a crucial factor in the synthesis of biologically active compounds, and chiral auxiliaries play a fundamental role in controlling this property. It has been experimentally demonstrated that the use of 1,3-dithianes as chiral auxiliaries allows for achieving stereoselective reactions. However, their functioning is still not fully understood. In order to investigate how 1,3-dithianes operate, computational calculations were performed to study the enolization and alkylation reactions using three dithiane auxiliaries named Dithiane 1, Dithiane 2, and Dithiane 3. As a result, potential energy surfaces corresponding to the reaction steps of the auxiliaries were obtained. This study contributes to the development of synthetic methods for obtaining molecules that require the use of chiral auxiliaries in their synthetic route.
dc.languagespa
dc.publisherUniversidad de los Andes
dc.publisherQuímica
dc.publisherFacultad de Ciencias
dc.publisherDepartamento de Química
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dc.rightshttp://creativecommons.org/licenses/by-nd/4.0/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttp://purl.org/coar/access_right/c_abf2
dc.titleEstudio computacional de alquilaciones estereoselectivas de enolatos de litio
dc.typeTrabajo de grado - Pregrado


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