Proceedings of the 8th International Conference on Social Network, Communication and Education (SNCE 2018)

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

Authors
Mingzhi Song, Chuangang Fan
Corresponding Author
Mingzhi Song
Available Online May 2018.
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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Volume Title
Proceedings of the 8th International Conference on Social Network, Communication and Education (SNCE 2018)
Series
Advances in Computer Science Research
Publication Date
May 2018
ISBN
978-94-6252-505-4
ISSN
2352-538X
DOI
10.2991/snce-18.2018.2How to use a DOI?
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/).

Cite this article

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  -