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
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Book ChapterDOI
The Pnicogen Bond in Review: Structures, Binding Energies, Bonding Properties, and Spin-Spin Coupling Constants of Complexes Stabilized by Pnicogen Bonds
TL;DR: In this paper, extensive ab initio MP2/aug’-cc-pVTZ studies have been carried out in our laboratories to determine the structures, binding energies, bonding properties, and EOM-CCSD spin-spin coupling constants of various series of complexes stabilized by pnicogen bonds.
Journal ArticleDOI
Pnicogen-hydride interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na).
TL;DR: By comparison with some related systems, it is concluded that the pnicogen-hydride interactions are stronger than dihydrogen bonds and lithium-Hydride interactions.
Journal ArticleDOI
A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage
Zahra Shariatinia,Samira Shahidi +1 more
TL;DR: According to the gCP-D3-ΔE(binding) binding energies and ΔH(adsorption) values at B3LYP level, it seems that the complexes 12 and 13 can be the most promising prodrug+carrier delivery systems.
Journal ArticleDOI
Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds
Mariya E. Brezgunova,Mariya E. Brezgunova,Emmanuel Aubert,Emmanuel Aubert,Slimane Dahaoui,Slimane Dahaoui,Pierre Fertey,Sébastien Lebègue,Sébastien Lebègue,Christian Jelsch,Christian Jelsch,János G. Ángyán,János G. Ángyán,Enrique Espinosa,Enrique Espinosa +14 more
TL;DR: In this paper, the main differences between Cl3- and Br3-synthons are established coming from the particular structure of the valence shell charge concentration region in Cl and Br atoms.
Journal ArticleDOI
Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4
Louis J. Farrugia,Cameron Evans +1 more
TL;DR: A detailed comparison between the experimental results and theoretical results from previous work and from gas-phase and periodic DFT/B3LYP calculations shows excellent agreement, both on a qualitative and quantitative level.
References
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General atomic and molecular electronic structure system
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
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Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
TL;DR: In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.