Abstract
Electron Localization Function (ELF) and Maximum Probability
Domain (MPD) analyses have been applied to model metal–porphyrins and show
compatible and complementary results. ELF basins are quite different from MPDs,
but are a necessary starting point for optimizing them. The analyses of the bond
between the metal and porphyrin do not show significant differences between nontransition
and transition metals. In all the cases considered, we find signatures
characteristic of essentially ionic bonds.
Lingua originale | Inglese |
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Titolo della pubblicazione ospite | Applications of Density Functional Theory to Biological and Bioinorganic Chemistry |
Editore | SPRINGER |
Pagine | 119-141 |
Numero di pagine | 23 |
Volume | 150 |
ISBN (stampa) | 978-3-642-32749-0 |
DOI | |
Stato di pubblicazione | Pubblicato - 2013 |
Keywords
- Density functional theory
- Electron localization function
- Maximum probability domains
- Molecular orbitals