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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
Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields
Abstract The hydrogen bond interaction energy ( E HB ) of HF⋯HR (R = H, Li, Al, Cl, CCH) complexes under external electric fields is investigated in terms of the bonding distance and of several… Expand
Definition of the hydrogen bond (IUPAC Recommendations 2011)
A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century. This definition insists on some… Expand
Defining the hydrogen bond: An account (IUPAC Technical Report)
The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has been… Expand
Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H...X (X=H, C, N, O, F, S, Cl, pi) interactions.
Topological analyses of the theoretically calculated electron densities for a large set of 163 hydrogen-bonded complexes show that HX interactions can be classified in families according to X (X=atom or pi orbital), and theoretical dependencies can be applied to the analysis of the experimental electron density for detecting either unconventional hydrogen bonds or problems in the modelling of the Experimental electron density. Expand
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
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
Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions
It is possible to treat bond distances of covalent C-H bonds and C⋯H hydrogen bonds simultaneously assuming a logarithmic relationship with the electron density at the bond critical point. Similar… Expand
Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?
The IQA results show repulsive electrostatic interactions when the whole molecules are considered in the ionic complexes, but attractive ones between the carboxylic groups in both neutral and ionic complex. Expand