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

@article{Espinosa2002FromWT,
  title={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},
  author={Enrique Espinosa and Ibon Alkorta and Jos{\'e} Elguero and Elies Molins},
  journal={Journal of Chemical Physics},
  year={2002},
  volume={117},
  pages={5529-5542}
}
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 represented against the corresponding internuclear distances. From long to short geometries, the results presented here lead to three characteristic regions, which correspond to three different interaction states. While the extreme regions are associated to pure closed-shell (CS) and shared-shell… Expand
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References

SHOWING 1-10 OF 22 REFERENCES
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics
Abstract We have investigated the relationship between the energetic properties of the hydrogen bond (HB) interaction and the topological overlapping of the electronic clouds at the H⋯O criticalExpand
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
Abstract Interatomic interactions such as hydrogen bonds (HB) can be adequately described and classified by the topological properties of the electron density ρ(r) at the (3,−1) critical points rCPExpand
Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds
The dependence of the total electron energy density at the (3,−1) critical point (CP) of the H…O interaction against the interatomic distance (ECP) has been obtained by the addition of the localExpand
Variation with the intermolecular distance of properties dependent on the electron density in hydrogen bond dimers
The variation with the intermolecular distance of features in hydrogen bond (HB) dimers dependent on the electron density ρ(r) are studied in four complexes representative of weak/medium HBExpand
Topological analysis of the electron density in hydrogen bonds.
TLDR
A new classification of hydrogen bonds using the positive curvature of the electron density at the critical point [lambda(3)(r(CP))] is proposed. Expand
The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities
Abstract Using the theory of atoms in molecules (AIM), the intermolecular interactions, including hydrogen bonds (HBs) and the new intermolecular bonds (O–O) found recently in ice IX, ice II, ice VI,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 beenExpand
Wavefunctions derived from experiment. III. Topological analysis of crystal fragments.
TLDR
This work represents the first calculation of integrated atomic properties derived from the fitting of Gaussian density functions to experimental X-ray diffraction data, and shows qualitatively similar properties to those obtained from conventional ab initio gas-phase calculations, though the quantitative differences are often substantial. Expand
CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY
It is shown that the total charge density is a valid source to confirm hydrogen bonding without invoking a reference charge density. A set of criteria are proposed based on the theory of “atoms inExpand
CCD Charge Density Study on Crystals with Large Unit Cell Parameters: The Case of Hexagonal l-Cystine
The electron density of l-cystine has been analyzed using 110 K single-crystal Mo Kα X-ray diffraction data to a resolution of (sin θ/λ)max = 1.123 A-1 with a CCD area detector. Due to the largeExpand
...
1
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3
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