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
Reads0
Chats0
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
More filters
Journal ArticleDOI
Crystallization-induced emission enhancement: A novel fluorescent Au-Ag bimetallic nanocluster with precise atomic structure.
Tao Chen,Sha Yang,Jinsong Chai,Yongbo Song,Jiqiang Fan,Bo Rao,Hongting Sheng,Haizhu Yu,Manzhou Zhu +8 more
TL;DR: The first noble metal nanocluster with a formula of Au4Ag13(DPPM)3(SR)9 exhibiting crystallization-induced emission enhancement (CIEE) is reported, where DPPM denotes bis(diphenylphosphino)methane and HSR denotes 2,5-dimethylbenzenethiol.
Journal ArticleDOI
Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions
Mariya E. Brezgunova,Julien Lieffrig,Emmanuel Aubert,Slimane Dahaoui,Pierre Fertey,Sébastien Lebègue,János G. Ángyán,Marc Fourmigué,Enrique Espinosa +8 more
TL;DR: In this paper, a detailed analysis of the experimental and theoretical electron density and the L(r) = −∇2ρ(r)-function in the crystal phase of C8O2H4Chal is presented.
Journal ArticleDOI
Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules
TL;DR: Analysis of the delocalization indices and bond critical point (BCP) indicators revealed that all types of bonding in EMFs exhibit a high degree of covalency, and the ionic model is reasonable only for the Ca-based EMFs.
Journal ArticleDOI
Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points
TL;DR: AIM dual parameter analysis is proposed for the better understanding of weak to strong interactions of van der Waals adducts, hydrogen bonded complexes, molecular complexes and hypervalentAdducts through charge transfer (CT) interactions, and some classical covalent bonds.
Journal ArticleDOI
Resonance-Assisted Hydrogen Bonds: A Critical Examination. Structure and Stability of the Enols of β-Diketones and β-Enaminones
TL;DR: The characteristics of the intramolecular hydrogen bond (IMHB) for a series of 40 different enols of β-diketones and their nitrogen counterparts have been systematically analyzed at the B3LYP/6-311+G(3df,2p) level of theory as mentioned in this paper.
References
More filters
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.