Computational study of reaction mechanism of formaldehyde and glycine Schiff base
Computational study of reaction mechanism of formaldehyde and glycine Schiff base
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Date
2015
Authors
Hamza, U.
Uzairu, A.
M. S. Sallau,
Abechi, E. S.
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Abstract
Theoretical study of reaction mechanism of formaldehyde and glycine was conducted with regard to formation of Schiff base using Spartan ’08 software semi-empirical/parametric model (PMS) and Density Functional Theory [RB3LYP/6-31G (d)] calculations. The mechanism was found to contain four elementary steps comprising two transition states and one intermediate. The transition states are reversible. The consecutive reaction (scheme 3) involves a bimolecular and unimolecular steps. The unimolecular is the rate determining step with a lower kj value of 1.665x 1021s'1. There was a good agreement between the two methods calculations and the overall reaction was found to be second order and exothermic.
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Keywords
DFT,, PM3,, Unimolecular,, Schiff base,, Transition state.