Publication:
Empirical relationships using the total oxidation number of neighboring carbon atoms to predict 13C chemical shifts in hydrocarbons

dc.contributor.advisor Cortés-Figueroa, José E.
dc.contributor.author Gallego-Ortiz, Melany M.
dc.contributor.college College of Arts and Sciences - Sciences en_US
dc.contributor.committee Santana Vargas, Alberto
dc.contributor.committee Meléndez Martínez, Enrique
dc.contributor.department Department of Chemistry en_US
dc.contributor.representative Ortiz Rios, Gloribel
dc.date.accessioned 2019-03-29T12:55:52Z
dc.date.available 2019-03-29T12:55:52Z
dc.date.issued 2018-05
dc.description.abstract The 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.abstract El 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.description.graduationSemester Spring en_US
dc.description.graduationYear 2018 en_US
dc.identifier.uri https://hdl.handle.net/20.500.11801/1878
dc.language.iso en en_US
dc.rights.holder (c) 2018 Melany M. Gallego Ortiz en_US
dc.rights.license All rights reserved en_US
dc.subject Oxidation, Physiological - Atoms, Carbon en_US
dc.subject Hydrocarbons - Analysis en_US
dc.subject Carbon - Chemical effect en_US
dc.subject.lcsh Hydrocarbons--Analysis en_US
dc.subject.lcsh Hydrocarbons--Spectra en_US
dc.subject.lcsh Oxidation-reduction reaction en_US
dc.title Empirical relationships using the total oxidation number of neighboring carbon atoms to predict 13C chemical shifts in hydrocarbons en_US
dc.type Thesis en_US
dspace.entity.type Publication
thesis.degree.discipline Chemistry en_US
thesis.degree.level M.S. en_US
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