Mechanistic Insights into the Decarboxylation of Oxaloacetate Catalyzed by Transition Metal Ions

DOI

10.2991/snce-18.2018.2How to use a DOI?

Keywords

Oxaloacetate; Decarboxylation mechanism; Transition metal; DFT

Abstract

The decarboxylation mechanism of oxaloacetate catalyzed by transition metal ions M(?...?) (M=Cu, Zn, Co) has been studied using Density Functional Theory (DFT). The calculations show that the catalytic cycle contains two stages: the formation of oxaloacetate-M(?...?) complexes, and the cleavage of the C-C bond, the latter one is the rate-determining step in the whole reaction. DFT studies suggest that there are two forms of oxaloacetate dianion, the enol and the keto, the energy barriers for the C-C bond cleavage of the three oxaloacetate(enol)-M(?...?) complexes are 89.5(Cu), 261.5(Zn), and 37.5(Co) kJ/mol, and the energy barrier for the keto form of oxaloacetate-M(?...?) complexes are 25.3(Cu), 31.2(Zn) and 63.3(Co) kJ/mol, respectively. The results investigate that the keto form of the oxaloacetate-M(?...?) complexes is easily than the enol form, and Cu(?...?) has better catalytic activity than the other two metal ions.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Mingzhi Song
AU  - Chuangang Fan
PY  - 2018/05
DA  - 2018/05
TI  - Mechanistic Insights into the Decarboxylation of Oxaloacetate Catalyzed by Transition Metal Ions
BT  - Proceedings of the 8th International Conference on Social Network, Communication and Education (SNCE 2018)
PB  - Atlantis Press
SP  - 6
EP  - 11
SN  - 2352-538X
UR  - https://doi.org/10.2991/snce-18.2018.2
DO  - 10.2991/snce-18.2018.2
ID  - Song2018/05
ER  -