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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…
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…
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…
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…
Interaction of anions with perfluoro aromatic compounds.
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.
Not Only Hydrogen Bonds: Other Noncovalent Interactions
In this review, we provide a consistent description of noncovalent interactions, covering most groups of the Periodic Table. Different types of bonds are discussed using their trivial names.…
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6‐311 + + G** calculated absolute shieldings
- F. Blanco, I. Alkorta, J. Elguero
- Chemistry, Environmental ScienceMagnetic resonance in chemistry : MRC
- 1 September 2007
The 13C and 15N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6‐311 + + G** level and new equations relating δ and σ for these nuclei based on 461 points and 70(72) points, respectively are devised.