Computational study of reaction mechanism of formaldehyde and glycine Schiff base
Computational study of reaction mechanism of formaldehyde and glycine Schiff base
| dc.contributor.author | Hamza, U. | |
| dc.contributor.author | Uzairu, A. | |
| dc.contributor.author | M. S. Sallau, | |
| dc.contributor.author | Abechi, E. S. | |
| dc.date.accessioned | 2016-07-01T09:19:31Z | |
| dc.date.available | 2016-07-01T09:19:31Z | |
| dc.date.issued | 2015 | |
| dc.description.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. | en_US |
| dc.identifier.uri | http://hdl.handle.net/123456789/8047 | |
| dc.language.iso | en | en_US |
| dc.subject | DFT, | en_US |
| dc.subject | PM3, | en_US |
| dc.subject | Unimolecular, | en_US |
| dc.subject | Schiff base, | en_US |
| dc.subject | Transition state. | en_US |
| dc.title | Computational study of reaction mechanism of formaldehyde and glycine Schiff base | en_US |
| dc.type | Article | en_US |
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