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Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO~2~ by Vénosová, Barbora (author);Jelemenská, Ingrid (author);Kožíšek, Jozef (author);Rapta, Peter (author);Zalibera, Michal (author);Novotný, Michal (author);Arion, Vladimir B. (author);Bučinský, Lukáš (author) is a Chemistry article available to read on EtoBox.

What is Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO~2~ about?

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO~2~. In the first complex ^1^[**Ni^II^L**]^0^, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second ^1^[**Ni^II^LH**]^2+^ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-C~CO2~ bond and the oxidation state of the central Ni atom. It was found that in the [**NiLH**] complex, the central atom is reduced to Ni^0^ and/or Ni^I^ and is thus able to bind CO~2~ via a single σ bond. In addition, the two-electron reduced ^3^[**NiL**]^2−^ species also shows an affinity forwards CO~2~.

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Author

Vénosová, Barbora (author);Jelemenská, Ingrid (author);Kožíšek, Jozef (author);Rapta, Peter (author);Zalibera, Michal (author);Novotný, Michal (author);Arion, Vladimir B. (author);Bučinský, Lukáš (author)

Publisher

MDPI AG

Published

2021

Language

EN

Field

Chemistry (Life Sciences)