The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Mauro Causà,Maddalena D’Amore,Francesco Gentile,Andreas Savin,Carmine Garzillo

doi:10.1007/978-3-642-32750-6_4

The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Mauro Causà, Maddalena D’Amore + Show 3 more

https://doi.org/10.1007/978-3-642-32750-6_4

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Publication Date: Nov 14, 2012

Citations: 26

Affiliation: University of Naples Federico II, Italian Institute of Technology, Laboratoire de Chimie Théorique, Sorbonne Université

#Maximum Probability Domains #Electron Localization Function Basins + Show 8 more

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Abstract

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 non-transition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

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