ELF topological analyses of bonding changes in non-polar, polar and ionic organic
reactions involving the participation of CC (X) double bonds make it possible to establish a …

After Huisgen's and Firestone's mechanistic proposals made in the 1960s based on
experiments, several theories were proposed during the last century to explain [3+ 2] …

The electron localization function (ELF) is an important tool to study electronic structure. In
this article, the concept of electron localization is introduced and the overlap between the …

Publisher Summary Electron localization function (ELF) helps in understanding the empirical
concept of electron localization, specially the pair electron localization in the spirit of Lewis …

The catastrophe theory has been used to investigate the reorganization of the localization
basins, within the electron localization function formalism, along the intrinsic reaction …

Probing the electron density transfers during a chemical reaction can provide important
insights, making possible to understand and control chemical reactions. This aim has …

The reaction mechanism associated with the Bergman cyclization of the (Z)-hexa-1, 5-diyne-
3-ene to render p-benzyne has been analyzed by means of a combined use of the electron …

An application of the topological electron localization function (ELF) analysis to free radical
systems is presented. A separation of the ELF function into its α‐spin and β‐spin …

The electron localization function (ELF), a local measure of the Pauli repulsion, is shown like
a useful descriptor of bonding at pericyclic and pseudopericyclic transition states. The main …

The topological analysis of the electron localization function (ELF), a measure of local Pauli
repulsion and an orbital-independent technique for bonding analysis, has been applied to …