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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A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid
TL;DR: In this article, the topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory.
Journal ArticleDOI
Solvent polarity dependent ESIPT behavior for the novel flavonoid-based solvatofluorochromic chemosensors.
TL;DR: In this paper, the excited-state intramolecular proton transfer (ESIPT) mechanisms and relative solvent effects for three novel 3-hydroxylflavone derivatives (i.e., HOF, SHOF, and NSHOF) in acetonitrile, dichloromethane, and toluene solvents were explored.
Journal ArticleDOI
Solvent and Substituent Effects on the Phosphine + CO2 Reaction
TL;DR: In this paper, a theoretical study of substituent and solvent effects on the reaction of phosphines with CO2 has been carried out by means of Moller-Plesset (MP2) computational level calculations and continuum polarizable method (PCM) solvent models.
Journal ArticleDOI
Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution
TL;DR: In this article , a comprehensive investigation on the noncovalent functionalization of chitosan with the drug teriflunomide was performed through dispersion-corrected density functional theory (DFT) simulations.
Journal ArticleDOI
Short hydrogen bonds in a new salt of pyromellitic acid: An experimental charge density investigation
TL;DR: An analysis of intra-and intermolecular short hydrogen bonds in a new salt of nicotinic acid (3-pyridinecarboxylic acid), Nic, and pyromellitic acid (1,2,4,5-benzenetetracarboxyl acid), H4Pm, with formula (HNic)2(H2Pm), 1, has been carried out by single-crystal X-ray diffraction method at 120 K.
References
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Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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