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dc.contributor.advisorCortés-Figueroa, José E.
dc.contributor.authorGallego-Ortiz, Melany M.
dc.description.abstractThe focus of this research is to probe if the oxidation number concept is not merely theoretical, but a term that is related to measurable chemical and physical properties of an atom in a molecule. Selected acyclic hydrocarbons, aliphatic alkanes were analyzed, and two successful methods were discovered to predict 13 C chemical shifts, entitled Total Oxidation number of neighboring carbon atoms (TONe) and Total Mulliken’s charge of neighboring carbon atoms (TMC). The two methods compare favorably with published empirical method in term of their ability to predict carbons’ 13 C chemical shifts. They are also user- friendly and promotes chemical and mathematical concepts integration.en_US
dc.description.abstractEl objetivo de esta investigación es explorar si el concepto de número de oxidación no es meramente teórico, sino un término que está relacionado a propiedades químicas y físicas medibles de un átomo en moléculas. Hidrocarburos acíclicos seleccionados, alcanos alifáticos fueron analizados, y dos métodos exitosos fueron descubiertos para predecir desplazamientos químicos de carbono 13C, titulados número de Oxidación Total de carbonos vecinos (TONe) y carga Total Mulliken de carbonos vecinos (TMC). Los dos métodos se comparan favorablemente con el método empírico publicado, en términos de sus capacidades para predecir los desplazamientos químicos de carbono 13C. Ellos son también fáciles de utilizar y promueve la integración de conceptos químicos y matemáticos.en_US
dc.subjectOxidation, Physiological - Atoms, Carbonen_US
dc.subjectHydrocarbons - Analysisen_US
dc.subjectCarbon - Chemical effecten_US
dc.subject.lcshOxidation-reduction reactionen_US
dc.titleEmpirical relationships using the total oxidation number of neighboring carbon atoms to predict 13C chemical shifts in hydrocarbonsen_US
dc.rights.licenseAll rights reserveden_US
dc.rights.holder(c) 2018 Melany M. Gallego Ortizen_US
dc.contributor.committeeSantana Vargas, Alberto
dc.contributor.committeeMeléndez Martínez, Enrique
dc.contributor.representativeOrtiz Rios, Gloribel
dc.contributor.collegeCollege of Arts and Sciences - Sciencesen_US
dc.contributor.departmentDepartment of Chemistryen_US

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