Theoretical Study on Amines: aniline, N-methylaniline, p-methylaniline and pmethyl-N-methylaniline
Date
2024
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Abstract
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.
Description
Keywords
Acetylation, Amines, Organic synthesis
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