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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Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
Michał Hapka,Maciej Dranka,Katarzyna Orłowska,Grzegorz Chałasiński,Małgorzata M. Szczęśniak,Janusz Zachara +5 more
TL;DR: By applying several ab initio interpretative techniques, the character of the intermolecular interactions stabilizing the eclipsed arrangement of the aurophilic dimers formed in 1-3 are examined.
Journal ArticleDOI
Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand.
TL;DR: QTAIM calculations suggest, that the platinum‐tin interaction should be interpreted as donor–acceptor, rather than covalent type, and trichlorostannate has been found to have weaker trans influence in comparison to the cyano ligand.
Journal ArticleDOI
Evidence of C-F···H-C Attractive Interaction: Enforced Coplanarity of a Tetrafluorophenylene-Ethynylene-Linked Porphyrin Dimer.
Mitsuhiko Morisue,Miho Kawanishi,Ikuya Ueno,Takashi Nakamura,Tatsuya Nabeshima,Kouki Imamura,Koichi Nozaki +6 more
TL;DR: In this paper, the formation of C-F-H-C "hydrogen bonds" has been a controversial subject because, in principle, fluorine is hardly an acceptor for less acidic protons contrasting to the c-F −H-O and C −F −N hydrogen bonds, thus, the interaction is emerging as a powerful implement for confining the torsional rotation in the design of fully coplanar polymers.
Journal ArticleDOI
Interaction of Elemental Mercury with a Diverse Series of π-Organic Substrates Probed by Computational Methods: Is Mercury Fixation Possible?
TL;DR: In this article, a multitude of electronic structure computational methods have been employed to study the intermolecular adducts formed upon the interaction of elemental mercury, Hg0, with benzene and substituted benzenes of the general formula [Hg(η6-1,3,5-C3H3R3)], where R is either an electron donor substituent, such as −NH2, −OH, −SH, −NH(COCH3), −C≡CH, −S(CH3, −C═CH
Journal ArticleDOI
Matrix-Infrared Spectra and Structures of HM-SiH3 (M = Ge, Sn, Pb, Sb, Bi, Te Atoms)
TL;DR: DFT and CCSD(T) calculations show the insertion complex HM-SiH3 is the most stable isomer with a near right angle H-M-Si moiety, however, silydene complexes H2M═SiH2 were calculated and identified as the moststable complexes with the lighter elements.
References
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