Theoretical Study of the Kinetics and Mechanism of Elimination for the Decomposition Reaction of Ethylamine
The products of the gas-phase elimination of ethylamine,CH3CH2NH2, are ammonia(NH3) and ethane(C2H4). Computational study of the kinetics and mechanism of elimination for decomposition reaction of ethylamine was investigated using semi-empirical PM3, HF/6-31G* and DFT with B3LYP at 6-31G* basis set level methods of calculation. Optimized geometries of reactant, transition state and products were determined at semi-empirical, Hartree fock, and density functional theory basis set level. The reaction proved to be a unimolecular reaction and followed a first order rate expression. The calculation showed that the gas-phase reaction of ethylamine proceeds through a four-membered cyclic transition state which involved a C1-H4 and C2-NH2 bond breaking and H4-NH2 bond formed. The Arrhenius parameters, Log A (12.40, 13.26, and 13.25) obtained for the methods PM3, HF/6-31G* and DFT with B3LYP at 6-31G* basis set level respectively are in relative good agreement with the experimental finding.
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