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 one-pot route to N-acyl ureas: a formal four-component hydrolytic reaction involving aminonitrones and isocyanide dibromides
Mikhail V. Il’in,Liana A. Lesnikova,Dmitrii S. Bolotin,Alexander S. Novikov,Vitalii V. Suslonov,Vadim Yu. Kukushkin +5 more
TL;DR: In this article, the authors showed that the quasi-cyclic conformation of the N-acyl ureas is caused by moderate strength (6.2-7.8 kcal mol−1) intramolecular resonance-assisted hydrogen bonding.
Journal ArticleDOI
Probing the nature of the Co(III) ion in cobalamins: The reactions of aquacobalamin (vitamin B12a), aqua-10-chlorocobalamin and aqua-10-bromocobalamin with anionic and neutral ligands
Nafise Ghadimi,Christopher B. Perry,Manuel A. Fernandes,Penny Poomani Govender,Helder M. Marques +4 more
TL;DR: In this paper, the C-10 H of aqua-bromo cobalamin is substituted by Br, and its characterisation by spectroscopic and by single crystal XRD is described.
Journal ArticleDOI
One-step preparation of ammonium-specified pyrazolium ionic liquids unveil the more popular pathway for the CO2 fixation: Integrated experimental and theoretical studies
Xinrui Zhu,Jingshun Zhang,Zhengkun Zhang,Fang Liu,Yuhang Hu,Yi Liu,Tiegang Ren,Li Wang,Jinglai Zhang +8 more
TL;DR: Amino-specified pyrazolium ionic liquid (APEPzBr) is synthesized by two steps in this article, which is attributed to the strong ability of [EPzPNH3]Br2 to absorb CO2 along with robust electrophilic activation, which is testified by density functional theory and 13C NMR measurement.
Journal ArticleDOI
Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals
TL;DR: In this article, the reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder.
Journal ArticleDOI
Ab initio simulations of the NMR spectra of β-alanine conformers
TL;DR: In this paper, the NMR shielding and indirect spin-spin coupling constants for 10 most stable conformers of β-alanine, using the B3LYP/aug-cc-pVTZ-su-1 level, were calculated.
References
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