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
Top Cited Papers
- 4 September 2002
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 117 (12), 5529-5542
- https://doi.org/10.1063/1.1501133
Abstract
The topological and energetic properties of the electron density distribution of the isolated pairwise interaction have been theoretically calculated at several geometries 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 (SS) interactions, the middle one has been related to the redistribution of between those electronic states. The analysis carried out with this system has permitted to associate the transit region between pure CS and SS interactions to internuclear geometries involved in the building of the H–F bonding molecular orbital. A comparative analysis between the formation of this orbital and the behavior of some characteristic properties has indicated their intrinsic correspondence, leading to the definition of a bond degree parameter and being the total electron energy density and the electron density value at the (3,−1) critical point]. Along with the isolated pairwise interaction, 79 (neutral, positively and negatively charged) complexes have been also theoretically considered and analyzed in terms of relevant topological and energetic properties of found at their critical points. In particular, the interaction energies of pure CS interactions have been estimated by using the bond degree parameter. On the other hand, the proton transfer geometry has been related to the local maximum of the electron kinetic energy density
Keywords
This publication has 29 references indexed in Scilit:
- Molecular Complexes between Silicon Derivatives and Electron-Rich GroupsThe Journal of Physical Chemistry A, 2001
- Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bondsThe Journal of Chemical Physics, 2000
- Electron density study of the one-dimensional organic metal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethanePhysical Review B, 1997
- General atomic and molecular electronic structure systemJournal of Computational Chemistry, 1993
- An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in moleculesMolecular Physics, 1988
- Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews, 1988
- Helium chemistry: theoretical predictions and experimental challengeJournal of the American Chemical Society, 1987
- Atomic properties and the reactivity of carbenesCanadian Journal of Chemistry, 1986
- Calculation of the average properties of atoms in molecules. IIJournal of Computational Chemistry, 1982
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934