Gallego Ortiz, Melany M.

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    Empirical relationships using the total oxidation number of neighboring carbon atoms to predict 13C chemical shifts in hydrocarbons
    (2018-05) Gallego Ortiz, Melany M.; Cortés Figueroa, José E.; College of Arts and Sciences - Sciences; Santana Vargas, Alberto; Meléndez Martínez, Enrique; Department of Chemistry; Ortiz Rios, Gloribel
    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.