Electron localization function topological analysis

S. Noury, X. Krokidis, F. Fuster, and B. Silvi, Computational tools for the electron localization function topological analysis, Comput. Chem. 23, 597-604 (1999). 

Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371 683... 

The study of chemical reactions requires the definition of simple concepts associated with the properties ofthe system. Topological approaches of bonding, based on the analysis of the gradient field of well-defined local functions, evaluated from any quantum mechanical method are close to chemists intuition and experience and provide method-independent techniques [4-7]. In this work, we have used the concepts developed in the Bonding Evolution Theory [8] (BET, see Appendix B), applied to the Electron Localization Function (ELF, see Appendix A) [9]. This method has been applied successfully to proton transfer mechanism [10,11] as well as isomerization reaction [12]. The latter approach focuses on the evolution of chemical properties by assuming an isomorphism between chemical structures and the molecular graph defined in Appendix C. 

A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the Electron Localization Function and Catastrophe Theory has been reported.175 The authors argue that topological analysis of electron localization function can be used to complement the molecular orbital- or valence bond-based methods. 

Several alternatives to the Mulliken population have been presented that attempt to provide more rigorous estimates of the charges on atoms in molecules or clusters although not all have been applied in chemisorption and catalysis. We quote the Natural Bond Order analysis, and the elegant topological analysis of the electron density or of the electron localization function, ELF, introduced by Becke and Edgecombe. " ELF analysis has... 

A topological analysis of the electron localization function (ELF) provides an unbiased description of the chemical bond [28]. The ELF contours for O adsorption on the M-top site are reported on Fig. 6.6 for a representative TMC of groups 4, 5 and 6 of the Periodic Table. These results do not exhibit any region with a large... 

These works established the existence of a novel variety of electron pair in DRAs. Extensions of traditional electron pair concepts are clearly needed for these anions. The electron localization function (ELF) 19 is an interesting and robust descriptor of chemical bonding, which has been successfully applied to a wide variety of molecular systems.20-24 This function, which is based on a topological analysis of a quantum function related to Pauli repulsion, describes the degree of localization (or delocalization) of electron pairs within the molecular space. 

The purpose of the topological analysis of the electron localization function is to provide a sound mathematical model of the Lewis , and theories which... 

In this section, we have chosen to focus on the interpretational tools that are based on the topological analysis of well-defined functions like the electronic density, p and the Electron Localization Function (ELF) rj. The former is a direct output of a DFT computation or of experimental measurements while the latter is a function introduced by Becke and Edgecombe as a mean to measure the electron localization in molecular systems [256]... 

Bader, R. F. W. (1990) Atoms in moleeules, Oxford Science Publications, Oxford. Silvi, B. and Savin, A. (1994) Classification of chemical bonds based on topological analysis of electron localization function. Nature, 371, 683-686. 

Topological Analysis of the Electron Density and the Electron Localization Function... 

Santos, Tiznado, Contreras, Fuentealba """ topological analysis of the a-and 7i-contribution to electron localization function (ELF) to quantify aromaticity ... 

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