Ethylenediamine Catalyzed Decarboxylation of Oxaloacetic Acid: A DFT Investigation
2013 ◽
Vol 781-784
◽
pp. 253-258
Keyword(s):
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.
2016 ◽
Vol 15
(02)
◽
pp. 1650012
◽
2017 ◽
2019 ◽
2018 ◽
Vol 17
(08)
◽
pp. 1850050
◽
Keyword(s):