Journal ArticleDOI
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
TLDR
In this paper, the topological and energetic properties of the electron density distribution ρ(r) of isolated pairwise H⋯F interaction have been theoretically calculated at several geometries and represented against the corresponding internuclear distances.Abstract:
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 (SS) interactions, the middle one has been related to the redistribution of ρ(r) 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 ρ(r) properties has indicated their intrinsic correspondence, leading to the definition of a bond degree parameter [BD=HCP/ρCP; HCP and ρCP being the total electron energy density and the electron density value at the H⋯F (3,−1) critical point]. Along with the isolated pairwise H⋯F interaction, 79 X–H⋯F–Y (neutral, positively and negatively charged) complexes have been also theoretically considered and analyzed in terms of relevant topological and energetic properties of ρ(r) found at their H⋯F critical points. In particular, the interaction energies of X–H⋯F–Y pure CS interactions have been estimated by using the bond degree parameter. On the other hand, the [F⋯H⋯F]− proton transfer geometry has been related to the local maximum of the electron kinetic energy density (GCP)max.read more
Citations
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Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes.
TL;DR: DFT‐D3 and non‐covalent interactions calculations in cyclohexane derivatives with Yax = SiOR3 including HYax···Hcy surfaces at distances ranging between 4 and 6 Å suggest that dispersion has a clear effect on the experimentally observed stabilization of the axial conformer.
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Does the five‐member hydrogen bond ring in quinoline carboxamides exist?
Irena Majerz,Teresa Dziembowska +1 more
TL;DR: In this article, the presence of intramolecular NHN hydrogen bond in 4-R-quinoline-2-(N-R′-carboxamides) was investigated by AIM methodology.
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Insight into the thermodynamically preferred V3N@Ih(31924)-C80 and acknowledged VxSc3-xN@Ih(31924)-C80 (x=0, 1 and 2)
TL;DR: In this article, the authors investigated the properties of VxSc3-xN@Ih(31924)-C80 (x = 0, 1, 2 and 3) via density functional theory combined with statistical thermodynamics methods.
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Highly efficient Al-Ti gel as a coagulant for surface water treatment: Insights into the hydrolysate transformation and coagulation mechanism.
TL;DR: In this paper , a series of Al-Ti gels with different Ti/triethanolamine (TEA), Ti/H 2 O, and Ti/Al molar ratios were prepared by sol-gel process.
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Interatomic Interactions in Heterometallic Cubane-Type Clusters with {Mo3S4M′} (M′ = Cu, Ni, Pd) Core
TL;DR: In this paper, the electronic structure of heterometallic cubane-type clusters with core {Mo3S4M′} was investigated by the Atoms in Molecules and Electron Localization Function topological methods as well as Energy Decomposition Analysis.
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