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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
Imidazoline binding sites and their ligands: An overview of the different chemical structures
This study attempts to compile all the different chemical structures reported to date as IBS ligands and classify them in function of their chemical structure and binding affinity for the different IBS subtypes. Expand
On the nature of hydrogen bonds: an overview on computational studies and a word about patterns.
- I. Rozas
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 31 May 2007
The results indicate that HB pattern and electron density determine the strength of the interaction and that "parallel" HB interactions are more stable than the "bifurcated" ones. Expand
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
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
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...
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
Interaction of anions with perfluoro aromatic compounds.
- I. Alkorta, I. Rozas, J. Elguero
- Chemistry, Medicine
- Journal of the American Chemical Society
- 28 June 2002
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. Expand
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
Abstract The local kinetic G( r ) , potential V( r ) and total E( r ) energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been… Expand