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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Structural diversity of the Ag coordination sphere in complexes of silver(I) nitrate with 3-halopyridine. Characterization of the complexes in solution and in the solid state
Sunčica Roca,Dražen Vikić-Topić,Janez Plavec,Primož Šket,Zlatko Mihalić,Dubravka Matković-Čalogović,Zora Popović +6 more
TL;DR: Three 1:2 complexes of Ag(I) nitrate with 3-halopyridine of the general formula [Ag(NO3)(3-Xpy)2], X = Cl (1), Br (2), I (3), were prepared and characterized by elemental analysis, IR spectroscopy, mass spectrometry, multinuclear NMR spectroscopic in solution and in the solid state (13C, 15N), by powder and by single-crystal (1 and 3) X-ray analysis.
Journal ArticleDOI
Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2 and CO2
TL;DR: In this paper, two recently synthesized Zn and Cu tetramethyl-bipyrazole-based metal organic frameworks have been characterized and compared as regards their structural and electronic properties and their reactivity towards hydrogen and CO2 molecules.
Journal ArticleDOI
A QTAIM and DFT study of the dizinc bond in non-symmetric [CpZn2Ln] complexes
TL;DR: In this article, the authors compared the stability of symmetric and non-symmetric dizinc complexes and showed that the asymmetry of these compounds is illustrated in terms of the topological properties, especially in the Source Function (SF) and Natural Bond Orbital (NBO) analysis.
Journal ArticleDOI
Quantum Chemical Modeling of the Structure and H Bonding in Triethanolammonium-Based Protic Ionic Liquids with Sulfonic Acids
TL;DR: Close to linear correlation has been found between the melting points and the binding energies of the cation and anion in the ion pairs, and these new data allow for an improved understanding of the structure-property relationships in the studied ionic liquids.
Journal ArticleDOI
Exploring Supramolecular Assembly Space of Cationic 1,2,4-Selenodiazoles: Effect of the Substituent at the Carbon Atom and Anions
Mariya V. Grudova,A. S. Kubasov,Victor N. Khrustalev,Alexander S. Novikov,Andreii S. Kritchenkov,Valentine G. Nenajdenko,Alexander Borisov,Alexander G. Tskhovrebov +7 more
TL;DR: In this article , the influence of substituent and counterions on the supramolecular assembly of cationic 1,2,4-selenodiazoles via chalcogen bonding is explored.
References
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Book
Atoms in molecules : a quantum theory
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.