DOI: 10.1039/d3cp02154h ISSN:
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, C. Moyses Araujo, Koiti Araki, Kaline Coutinho- Physical and Theoretical Chemistry
- General Physics and Astronomy
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.