Issue 40, 2019

Controlling the nucleophilic properties of cobalt salen complexes for carbon dioxide capture

Abstract

The nucleophilic properties of cobalt salen complexes are examined using density functional theory to investigate its carbon fixing capacity. In particular, carbon dioxide attack on neutral and anionic cobalt salen molecules is considered. Carbon fixation occurs for the anionic cobalt salen complex and is due to the nucleophilic interaction between the cobalt center and carbon dioxide molecule in a Co dz2–CO2 π* interaction. A minimum energy path search by a nudged elastic band calculation reveals a lower forward activation energy for the anionic complex than the neutral complex, indicating that the formation of the anionic complex is thermodynamically and kinetically favored. In this case, the CO2 molecule is chemisorbed as partial charge transfer from the cobalt center to carbon dioxide is observed. Proposed reaction mechanisms explain how the Co–C bond energy of the CO2–cobalt salen complex can be tuned by appropriate substitutions of electron donating or withdrawing groups on the phenyl ring.

Graphical abstract: Controlling the nucleophilic properties of cobalt salen complexes for carbon dioxide capture

Supplementary files

Article information

Article type
Paper
Submitted
15 มี.ค. 2562
Accepted
18 ก.ค. 2562
First published
26 ก.ค. 2562
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 23254-23260

Controlling the nucleophilic properties of cobalt salen complexes for carbon dioxide capture

M. R. Chiong and F. N. C. Paraan, RSC Adv., 2019, 9, 23254 DOI: 10.1039/C9RA01990A

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