José Elguero

TL;DR: In this paper, the topological and energetic properties of the electron density distribution ρ(r) of isolated pairwise H⋯F interaction have been theoretically calculated at several geometries and represented against the corresponding internuclear distances.

TL;DR: In this paper, the formation of low-barrier hydrogen bonds between ylides and different neutral molecules was studied, and the analysis of the protonation energies and the optimized geometries, interaction energies, and characteristics of the electron density of the complexes showed that these ylsides are very good HB acceptors, forming stable complexes even with weak HB donors.

TL;DR: The complexes formed by a variety of anions with perfluoro derivatives of benzene, naphthalene, pyridine, thiophene, and furan have been calculated using DFT (B3LYP/6-31++G**) and MP2 and the AIM analysis of the electron density shows a varieties of topologies depending on the aromatic system considered.

TL;DR: In this paper, the local kinetic G( r ), potential V( r ), and total energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been compared to their estimated values obtained by using an approximate evaluation of G(r ) and the local form of the virial theorem.