Theoretical modeling of the singlet–triplet spin transition in different Ni(ii)-diketo-pyrphyrin-based metal–ligand octahedral complexes-Reference-Cited by-同舟云学术

Theoretical modeling of the singlet–triplet spin transition in different Ni(ii)-diketo-pyrphyrin-based metal–ligand octahedral complexes

Published:2021 Issue:8 Volume:23 Page:4784-4795
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Farcaş Alex-Adrian¹²³⁴,Bende Attila⁵⁶⁷⁴^ORCID

Affiliation:

1. Faculty of Physics

2. “Babeş-Bolyai” University

3. Ro-400084 Cluj-Napoca

4. Romania

5. Molecular and Biomolecular Physics Department

6. National Institute for Research and Development of Isotopic and Molecular Technologies

7. Ro-400293 Cluj-Napoca

Abstract

The structural stability, charge transfer effects and strength of the spin–orbit couplings in different Ni(ii)–ligand complexes have been studied at the DFT (B3LYP and CAM-B3LYP) and coupled cluster (DLPNO-CCSD(T)) levels of theory.

Funder

Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05366J

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4. Heme: From quantum spin crossover to oxygen manager of life

5. O2Binding to Heme is Strongly Facilitated by Near-Degeneracy of Electronic States

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