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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A topological analysis of the interion interactions of tetraphenylphosphonium squarate
David J. Wolstenholme,Manuel A. S. Aquino,T. Stanley Cameron,Joseph D. Ferrara,Katherine N. Robertson +4 more
TL;DR: The tetraphenylphosphonium squarate salt crystallizes with a number of diverse interactions, which all have the potential to be classified as hydrogen bonds as mentioned in this paper, which leads to a better understanding of the role that hydrogen bonds play in the formation of small organic compounds.
Journal ArticleDOI
Structural, vibrational and electronic properties of α'-Ga2S3 under compression.
S. Gallego-Parra,Rosario Vilaplana,Oscar Gomis,E. Lora da Silva,E. Lora da Silva,Alberto Otero-de-la-Roza,Plácida Rodríguez-Hernández,Alfonso Muñoz,Jesús Antonio Gonzalez,Juan Angel Sans,Vanesa P. Cuenca-Gotor,Jordi Ibáñez,Catalin Popescu,Francisco Javier Manjón +13 more
TL;DR: In this article, a joint experimental and theoretical study of the low-pressure phase of α'-Ga2S3 under compression was performed, which shed light on the role of the Ga-S bonds, the van der Waals interactions inside the channels of the crystalline structure, and the single and double lone electron pairs of the sulphur atoms in the anisotropic compression.
Journal ArticleDOI
Energy aspect of the chemical bonding peculiarities in the crystal of sodium iodide dihydrate
TL;DR: In this article, Bader's Atoms in Molecule theory was applied to the crystalline dihydrate of sodium iodide and the energies of cation-anion, cationwater and anion-water contacts were estimated on the basis of the experimental data that were shown to provide insight into the tendency of NaI to form co-crystals with the majority of solvents.
Journal ArticleDOI
Utilizing Co-Crystallization as a Tool to Unravel the Structural Diversity and Electronic Features of I···S Halogen Bonded Interactions in Stoichiomorphic Co-Crystals
Avantika Hasija,Deepak Chopra +1 more
TL;DR: In this paper, the authors reported five co-crystals formed by combinations of triphenylphosphine sulfide (PS) with 1,3,5-triiodo-2,4,6-trifluorobenzene (I3F), TriphenylPHosphine Sulfide (P...
Journal ArticleDOI
Stability of conformationally locked free fructose: theoretical and computational insights
TL;DR: In this article, the relative stability of different conformers of fructose in the gas phase, albeit somewhat approximately, can be obtained in terms of the collective effect of (i) the sum of the energies of all the hydrogen bonds in a given conformer, (ii) the strain energy of a bare fructose ring, and (iii) the anomeric stabilization (endo + exo) energies.
References
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