UTN- FRC -Producción Académica de Investigación y Desarrollo - Informe de Investigación

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    Theoretical study of acid acetylation of dimethylamine
    (2014) Caglieri, Silvana; Pagnan, Mariángeles; Zanel, Pamela
    A theoretical study of acid acetylation of dimethylamine from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed by the method at the DFT with B3LYP level of theory and was adopted the 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.
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    Theoretical study of acid acetylation of methylamine
    (2014) Caglieri, Silvana
    Abstract: A theoretical study of acid acetylation of methylamine from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed by the method at the DFT with B3LYP level of theory and was adopted the 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol.
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    Theoretical Study on Amines: aniline, N-methylaniline, p-methylaniline and pmethyl-N-methylaniline
    (2024) Caglieri, Silvana; Servetti, Gustavo Iván; Picco, Eduardo
    The acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process. Geometric parameters of reactants: aniline,N-methylaniline,p-methylaniline1 and p-methyl-N-methylaniline were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained. Steric effects caused by the additional methyl group might be responsible of an increase of the energy of N-methylaniline compared to aniline and an increase of the energy of p-methyl-N-methylaniline compared to p-methylaniline.