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

M Causa', MADDALENA D'AMORE, C Garzillo, F Gentile, A Savin

Risultato della ricerca: Capitolo in libro/report/atti di convegnoContributo in volume (Capitolo o Saggio)peer review

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
Lingua originaleInglese
Titolo della pubblicazione ospiteApplications of Density Functional Theory to Biological and Bioinorganic Chemistry
EditoreSpringer-Verlag
Volume150
ISBN (stampa)978-3-642-32749-0
DOI
Stato di pubblicazionePubblicato - 2013

Keywords

  • Density functional theory • Electron localization function • Maximum probability domains • Molecular orbitals

Fingerprint

Entra nei temi di ricerca di 'The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry'. Insieme formano una fingerprint unica.

Cita questo