Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO₂

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO₂. In the first complex ¹[<b>Ni^IIL</b>]⁰, the octaazamacrocyclic ligand is grossly unsaturated (...

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Detalhes bibliográficos

Principais autores:	Barbora Vénosová, Ingrid Jelemenská, Jozef Kožíšek, Peter Rapta, Michal Zalibera, Michal Novotný, Vladimir B. Arion, Lukáš Bučinský
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2021-07-01
coleção:	Molecules
Assuntos:	DFT nickel complexes CO<sub>2</sub> reduction CO<sub>2</sub> fixation CO<sub>2</sub> catalysis domain averaged fermi holes
Acesso em linha:	https://www.mdpi.com/1420-3049/26/14/4139
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