Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution-Reference-Cited by-同舟云学术

Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution

Published:2023 Issue:36 Volume:25 Page:24475-24494
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Franco Leandro Rezende¹²^ORCID,Toledo Kalil Cristhian Figueiredo³^ORCID,Matias Tiago Araujo³^ORCID,Araujo C. Moyses²⁴,Araki Koiti³^ORCID,Coutinho Kaline¹^ORCID

Affiliation:

1. Instituto de Fisica, Universidade de Sao Paulo, Cidade Universitaria, 05508-090 Sao Paulo, SP, Brazil

2. Department of Engineering and Physics, Karlstad University, 65188 Karlstad, Sweden

3. Instituto de Quimica, Universidade de Sao Paulo, Av. Lineu Prestes 748, Butanta, 05508-000 Sao Paulo, SP, Brazil

4. Materials Theory Division, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden

Abstract

Ru-aqua complex in water, showcasing Ru atom, coordinated water, and hydrogen bonds on left; UV-Vis spectrum and comparison to experiment on right. QM/MM approach emphasized.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Agência Nacional do Petróleo, Gás Natural e Biocombustíveis

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Vetenskapsrådet

Energimyndigheten

Stand Up for Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02154H

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