Theoretical study on amines structures

Abstract

The acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient means for protecting amino groups in multistep synthetic process. Geometric parameters of reactants: methylamine, dimethylamine, ethylamine, propylamine and isopropylamine were performed in the gas phase using the DFT (Density Functional Theory)/B3LYP (Becke, 3-parameter, Lee-Yang-Parr) method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 (Austin Model 1) method. Theoretical study on amines structures was carried out [1]. The table lists the energies, lengths and angles values obtained.