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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Polymeric Lead(II) Iodoacetate: Pb···I and I···I Non‐Covalent Interactions in the Solid State
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Adsorption of carbon monoxide on boroxol-ring-doped zigzag boron nitride nanotube: Electronic study via DFT
TL;DR: In this paper, three nitrogen atoms of BNNT $ (7,0)$ were replaced with oxygen to study the adsorption of CO molecule through the surface of boroxol ring with different adorption patterns, including side-on and end-on.
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Iron Oxide Nanoparticles Loaded Smart Hybrid Hydrogel for Anti-Inflammatory Drug Delivery: Preparation and Characterizations
TL;DR: In this article , the authors developed a poly(ethylene glycol)-block-poly(propyleneglycol), block-poly (propylenlycol)-poly(ethylenes glycol) (Pluronic P123)-based amphiphilic hybrid hydrogel using choline acetate ionic liquid (IL) and additional biocompatible components such as agar, glycerol, and sodium tetraborate.
Journal ArticleDOI
Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication.
TL;DR: Analysis of the topological and atomic basin properties has provided insight into the exact nature of the P-P bond in both the crystalline and the gas-phase structures, as well as into the electronic structure, reactivity, and weak hydrogen bonding in prototypical 1,2-diphosphonium dications.
Journal ArticleDOI
Halogen bonding (HaB) in E–I⋯X–M systems: influence of the halogen donor on the HaB nature
Silvia Dortez,Francisco Fernández-Palacio,Jesús Damián,Carlos Gaiteiro,Javier Ramos,Pilar Gómez-Sal,Marta E. G. Mosquera +6 more
TL;DR: In this paper, two types of halogen donors have been explored, I2 and IC6F4I, to study the influence of the halogen bond donor on the parameters and the nature of the interaction.
References
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