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

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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Bibliographic Details
Main Authors: Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador
Format: Article
Language:English
Published: MDPI AG 2020-01-01
Series:Molecules
Subjects:
oxidation states
localized orbitals
metal carbenes
wavefunction analysis
Online Access:https://www.mdpi.com/1420-3049/25/1/234

Internet

https://www.mdpi.com/1420-3049/25/1/234

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