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From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems
The topological and energetic properties of the electron density distribution ρ(r) of the isolated pairwise H⋯F interaction have been theoretically calculated at several geometries (0.8<d<2.5 A) and… Expand
Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors
The hydrogen bond (HB) basicity of a series of ylides containing nitrogen, oxygen, or carbon as heavy atoms, as well as the influence of the formation of the HB complexes on their structure, has been… Expand
Intramolecular Hydrogen Bonds in ortho-Substituted Hydroxybenzenes and in 8-Susbtituted 1-Hydroxynaphthalenes: Can a Methyl Group Be an Acceptor of Hydrogen Bonds?
Considering the findings of Fujii et al. showing that the cis isomer of the o-cresol radical cation shows a low-frequency shift of the OH stretching attributed to an intramolecular hydrogen bond wi...
Tautomerism of 1-(2′,4′-dinitrophenyl)-3-methyl-2-pyrazolin-5-one: theoretical calculations, solid and solution NMR studies and X-ray crystallography
- C. Dardonville, J. Elguero, I. Rozas, C. Fernández-castaño, C. Foces-Foces, I. Sobrados
To gain a better understanding of the tautomerism of 1-(2′,4′-dinitrophenyl)-3-methyl-2-pyrazolin-5-one, 2, different studies were performed. In order to simulate the gas phase, several MO… Expand
The Use of NMR Spectroscopy to Study Tautomerism
Bifurcated Hydrogen Bonds: Three-Centered Interactions
The nature of bifurcated or three-centered hydrogen bonds (HB) has been investigated. Different families of compounds were chosen: monomers with intramolecular three-centered HB, dimers with a HB… Expand
Current Tröger's Base Chemistry
Publisher Summary This chapter summarizes Troger's bases (TBs). It describes its historical developments, revival, synthesis and mechanism of formation, reactivity, physicochemical properties, and… Expand
Beryllium Bonds, Do They Exist?
- M. Yáñez, Pablo Sanz, O. Mó, I. Alkorta, J. Elguero
- Chemistry, Medicine
- Journal of chemical theory and computation
- 28 September 2009
This theoretical survey showed that these complexes are stabilized through the interaction between the Be atom and the basic center of the base, which are characterized by electron densities at the corresponding bond critical points larger than those found in conventional hydrogen bonds (HBs). Expand
Comparison of models to correlate electron density at the bond critical point and bond distance
Abstract Two models proposed in the literature to correlate the electron density at the bond critical point with the bond distance have been compared. The first one, proposed independently by… Expand