• Publications
  • Influence
Classification of chemical bonds based on topological analysis of electron localization functions
THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories1–3 and are often imprecise. Here weExpand
Computational Tools for the Electron Localization Function Topological Analysis
Abstract The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electronExpand
The topological analysis of the electron localization function (ELF) provides a convenient theoretical framework to characterize chemical bonds. This method does not rely on the particularExpand
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.
An enlighting contribution of modern VB theory on the benzene structure has been brought by Shaik et al., who have shown that the hexagonal symmetry of benzene is due to the σ-system because the π component is distortive along a Kekulean distortion. Expand
Topological analysis of the electron localization function applied to delocalized bonds
What is a local viewpoint of delocalized bonds? We try to provide an answer to this paradoxical question by investigating representative conjugated organic molecules (namely, allyl cation,Expand
Applications of Topological Methods in Molecular Chemistry
This is the first edited volume that features two important frameworks, Huckel and quantum chemical topological analyses. The contributors, which include an array of academics of internationalExpand
Understanding the kinetic solvent effects on the 1,3‐dipolar cycloaddition of benzonitrile N‐oxide: a DFT study
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, ISSN : 0894-3230, DOI : 10.1002/poc.1858, Issue : 7, Volume : 24, pp. 611 – 618, JUILLET 2011.
The synaptic order: a key concept to understand multicenter bonding
Abstract The concept of multicenter bond is paradoxically counter intuitive in chemistry because most of chemistry and molecular physics is thought in terms of two body interactions. Moreover thereExpand
Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach.
Valence bond theory and electron-localization function (ELF) calculations demonstrate that along the two classical bond families of covalent and ionic bonds, there exists a class of charge-shift bonds (CS bonds) in which the fluctuation of the electron pair density plays a dominant role. Expand
The Topological Analysis of the Electron Localization Function. A Key for a Position Space Representation of Chemical Bonds
Summary.The purpose of the topological theory of Chemical Bonding is to provide a mathematical bridge between chemical concepts, such as bonds and lone pair, and rigorous Quantum Mechanics. TheExpand