Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

The use of centroids of localized orbitals as a method to derive oxidation states (OS) from first-principles is critically analyzed. We explore the performance of the closest-atom distance criterion to assign electrons for a number of challenging systems, including high-valent transition metal compo...

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Detalles Bibliográficos
Autores principales: Gimferrer, Martí, Comas-Vilà, Gerard, Salvador, Pedro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983110/
https://www.ncbi.nlm.nih.gov/pubmed/31935971
http://dx.doi.org/10.3390/molecules25010234

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983110/
https://www.ncbi.nlm.nih.gov/pubmed/31935971
http://dx.doi.org/10.3390/molecules25010234

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