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    dc.contributor.authorTriana Suárez, Kerly Del carmen.-
    dc.date.accessioned2025-10-15T21:49:15Z-
    dc.date.available2023-
    dc.date.available2025-10-15T21:49:15Z-
    dc.date.issued2023-
    dc.identifier.citationTriana Suárez, K. D. (2023). Evaluación in silico de la interacción del MENTOL en líquidos iónicos derivados de colina y aminoácidos. [Trabajo de Grado Pregrado, Universidad de Pamplona]. Repositorio Hulago Universidad de Pamplona. http://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/10411es_CO
    dc.identifier.urihttp://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/10411-
    dc.descriptionLos líquidos iónicos (LIs) están compuestos por iones: cationes orgánicos y aniones orgánicos o inorgánicos. Los LIs presentan baja volatilidad, alta estabilidad térmica y estructuras ajustables, estas características hacen que los LIs tengan la capacidad de sustituir a los solventes tradicionales en muchos campos. En el presente trabajo, se realizó una evaluación in silico de las interacciones de los complejos [AALIs + mentol] empleando glicinato de colina, prolinato de colina, sarcosinato de colina, y fenilalaninato de colina, con la finalidad de evaluar si estos AALIs son una alternativa ecológica a los solventes convencionales en procesos de extracción del mentol. Para llevar a cabo esta investigación se empleó el software Gaussian 09 y su visualizador GaussView ejecutando el método teórico DFT en el nivel de cálculo B3LYP/6-311++G (d, p), calculando y analizando las energías de optimización e interacción (fuerza de van der Waals tipo dipolo – dipolo), orbitales moleculares fronteras (HOMO y LUMO), energía ΔEGap, mapas de potenciales electrostáticos moleculares (MEP) y parámetros estructurales (ángulo y longitud). Como resultado se estableció que los cuatro complejos tuvieron la capacidad de interacción con la molécula de mentol.es_CO
    dc.description.abstractIonic liquids (ILs) consist of ions, encompassing organic cations and organic or inorganic anions. ILs are distinguished by their low volatility, elevated thermal stability, and tunable molecular structures. These attributes confer upon ILs the potential to supplant conventional solvents in numerous application domains. In this investigation, a computational, in silico evaluation was undertaken to scrutinize the interactions of the [AALIs + menthol] complexes utilizing choline glycinate, choline prolinat, choline sarcosinate, and choline phenylalaninate. The primary objective was to discern whether these AALIs represent ecologically benign alternatives to traditional solvents in the context of menthol extraction processes. The computational analyses were conducted with Gaussian 09 software, in conjunction with its GaussView visualization tool, employing the Density Functional Theory (DFT) method at the B3LYP/6-311++G (d, p) level of theory. The computed properties encompassed optimization and interaction energies, particularly of the dipole-dipole van der Waals type, molecular orbital energies (HOMO and LUMO), ΔEGap energy, molecular electrostatic potential (MEP) maps, and various structural parameters including bond angles and lengths. The outcomes of this study unequivocally affirmed the capacity of all four complexes to engage in interactions with the menthol molecule.es_CO
    dc.format.extent85es_CO
    dc.format.mimetypeapplication/pdfes_CO
    dc.language.isoeses_CO
    dc.publisherUniversidad de Pamplona - Facultad de Ciencias Básicas.es_CO
    dc.subjectTeoría de funcional de densidad.es_CO
    dc.subjectInteracciones intramoleculares.es_CO
    dc.subjectPotencial electrostático molecular.es_CO
    dc.subjectAceite esencial.es_CO
    dc.titleEvaluación in silico de la interacción del MENTOL en líquidos iónicos derivados de colina y aminoácidos.es_CO
    dc.typehttp://purl.org/coar/resource_type/c_7a1fes_CO
    dc.date.accepted2023-
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