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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Journal ArticleDOI
Halogen-bonding interactions with π systems: CCSD(T), MP2, and DFT calculations.
TL;DR: Binding energies of the interaction between either NCX or PhX and the aromatic benzene system as determined with the coupled cluster with perturbative triple excitations method [CCSD(T] extrapolated at the complete basis set limit] are reported.
Journal ArticleDOI
Carbohydrate-Aromatic Interactions: The Role of Curvature on XH···π Interactions
TL;DR: It is found from the analysis of geometrical parameters and BEs that the interplay of orientation of the X-H (X = C and O) bond to the pi-surface is crucial for the recognition and further stabilization of the carbohydrate-CNT and carbohydrate-COR complexes.
Journal ArticleDOI
Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities.
Vladimir G. Tsirelson,Adam I. Stash,Vladimir Potemkin,A.A. Rykounov,Anatoly D. Shutalev,Elizabeth A. Zhurova,Vladimir V. Zhurov,A. Alan Pinkerton,G. V. Gurskaya,Valery E. Zavodnik +9 more
TL;DR: In this paper, the electron density and electronic energy densities in a single-molecule and periodic crystal were analyzed using the Quantum Theory of Atoms in Molecules and Crystals (QTAMC) to estimate the reproducibility in molecules and crystals.
Journal ArticleDOI
Carbenes as Electron-Pair Donors To CO2 for C···C Tetrel Bonds and C-C Covalent Bonds.
TL;DR: Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to identify stable complexes and molecules and the transition structures that interconvert them on the potential surfaces of ten singlet carbene bases acting as electron-pair donors to CO2.
Journal ArticleDOI
Dynamic Behaviors of Interactions: Application of Normal Coordinates of Internal Vibrations to AIM Dual Functional Analysis
Waro Nakanishi,Satoko Hayashi +1 more
TL;DR: A method to evaluate the dynamic nature of interactions is proposed based on the AIM dual functional analysis, and the applicability of NIV is examined exemplified by the charge-transfer interactions as the first step to analyze the dynamic behaviors of interactions with NIV.
References
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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.