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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2020
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| Materias: | |
| 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 |