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Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes

To improve understanding of M−L bonds in 3d transition metal complexes, analysis by energy decomposition analysis and natural orbital for chemical valence model (EDA‐NOCV) is desirable as it provides a full, quantitative and chemically intuitive ab initio description of the M−L interactions. In this...

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Detalles Bibliográficos
Autores principales:	Bondì, Luca, Garden, Anna L., Jerabek, Paul, Totti, Federico, Brooker, Sally
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2020
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7702084/ https://www.ncbi.nlm.nih.gov/pubmed/32671882 http://dx.doi.org/10.1002/chem.202002146

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