10.1021/ct501088v.s001
Eloy Ramos-Cordoba
Eloy
Ramos-Cordoba
Verò€nica Postils
Verò€nica
Postils
Pedro Salvador
Pedro
Salvador
Oxidation
States from Wave Function Analysis
American Chemical Society
2015
Wave Function AnalysisWe
oxidation states
fragment
scheme
method
transition state structures
transition metal complexes
2015-04-14 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Oxidation_States_from_Wave_Function_Analysis/2177077
We
introduce a simple and general scheme to derive from wavefuntion
analysis the most appropriate atomic/fragment electron configurations
in a molecular system, from which oxidation states can be inferred.
The method can be applied for any level of theory for which the first-order
density matrix is available, and unlike others, it is not restricted
to transition metal complexes. The method relies on the so-called
spin-resolved effective atomic orbitals which for the present purpose
is extended here to deal with molecular fragments/ligands. We describe
in detail the most important points of the new scheme, in particular
the hierarchical fragment approach devised for practical applications.
A number of transition metal complexes with different formal oxidation
states and spin states and a set of organic and inorganic compounds
are provided as illustrative examples of the new scheme. Challenging
systems such as transition state structures are also tackled on equal
footing.