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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Group 11 m-Terphenyl Complexes Featuring Metallophilic Interactions.
TL;DR: A series of group 11 m-terphenyl complexes have been synthesized via a metathesis reaction from the iron(II) complexes (2,6-Mes2C6H3)2Fe and (2.6-Xyl2C 6H3M]2, although different geometries are observed depending on the ligand.
Journal ArticleDOI
Substituent-dependent reactivity of triarylantimony(III) toward I2: isolation of [Ar3SbI]+ salt
TL;DR: In this paper, the results of reactions of triarylantimony (Ar3Sb) with diiodine in benzene is strongly affected by the identity of the substituents.
Journal ArticleDOI
Stereoisomer discrimination in complexes of halogen-substituted difuranes and Li or Na cations.
TL;DR: Stereodiscrimination values correlate with the difference in electron density at the bond critical point and orbital interaction energy between homo- and heterochiral systems, and correlations between the electron density topological parameters with the O...M distance and with the orbital interactionEnergy have been found.
Journal ArticleDOI
Arylhydrazones of α-keto esters via methanolysis of dichlorodiazabutadienes: synthesis and structural study
Namiq G. Shikhaliyev,Abel M. Maharramov,Gulnar T. Suleymanova,Aliyar A. Babazade,Valentine G. Nenajdenko,Victor N. Khrustalev,Victor N. Khrustalev,Alexander S. Novikov,Alexander G. Tskhovrebov,Alexander G. Tskhovrebov +9 more
TL;DR: In this paper, a novel approach to methyl 2-aryl-2-(arylhydrazono) acetates via methanolysis of dichlorodiazabutadienes was developed.
Journal ArticleDOI
Synthesis, spectroscopic characterization, crystal structure determination and DFT calculations of [Au(Me 2 phen)Br 2 ][AuBr 2 ]
TL;DR: In this article, a mixed valence gold (III/I) salt containing two complexes [Au(Me2phen)Br2][AuBr2] (1) was prepared from the reaction of AuBr3 and 5,6-dimethyl-1,10-phenanthroline (Me 2phen) in a mixture of methanol and acetonitrile.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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