Theoretical study of acid acetylation of methylamine
Date
2014
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Abstract
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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Keywords
AM1, Acetylation, Methylamine
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