In:
Advanced Materials Research, Trans Tech Publications, Ltd., Vol. 781-784 ( 2013-9), p. 253-258
Abstract:
The decarboxylation mechanism of oxaloacetic acid aided with ethylenediamine or without any catalyst is investigated employing Density Functional Theory (DFT). DFT calculations for both the gas phase and in water solution indicate a stepwise mechanism for each of the steps of the reactions. In the catalyzed mechanism, the dehydration of carbinolamine (IM1) is via a seven-membered ring transition structure (TS5), which is consistent with the structure proposed by Thalji, et al. The decarboxylation of the imine (IM6) is the rate determining step with an energy barrier of 16.46 kcal/mol, lower than the reaction without any catalysts or catalyzed with ions.
Type of Medium:
Online Resource
ISSN:
1662-8985
DOI:
10.4028/www.scientific.net/AMR.781-784
DOI:
10.4028/www.scientific.net/AMR.781-784.253
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2013
detail.hit.zdb_id:
2265002-7
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