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
More filters
dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5- carboxylate from experimental and theoretical electron densities
Vladimir G. Tsirelson,Adam I. Stash,Vladimir Potemkin,Anatoly D. Shutalev,Vladimir V. Zhurov,G. V. Gurskaya,Valery E. Zavodnik +6 more
TL;DR: The electron-density and electronic energy QTAMC characteristics derived from wavefunctions, especially the integrated quantities, are nowadays the most suitable candidates for analysis of the transferability of atoms and atomic groups in similar compounds.
Journal ArticleDOI
Contemporary X-ray electron-density studies using synchrotron radiation
Mads R. V. Jørgensen,Venkatesha R. Hathwar,Niels Bindzus,Nanna Wahlberg,Yu-Sheng Chen,Jacob Overgaard,Bo B. Iversen +6 more
TL;DR: The use of synchrotron radiation for experimental electron-density determination during the last decade is reviewed and possible future directions of this field are examined.
Journal ArticleDOI
The active site of hen egg-white lysozyme: flexibility and chemical bonding
Jeanette Held,Sander van Smaalen +1 more
TL;DR: Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database and large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipoles parameters.
Journal ArticleDOI
Triorganotin(IV) complexes of Schiff base derived from 1,2,4-triazole moiety: Synthesis, spectroscopic investigation, DFT studies, antifungal activity and molecular docking studies
TL;DR: In this article, a density functional theory based quantum chemical calculations have been performed at B3LYP/6-31G (d,p)/Def2-SVP(Sn) level of theory.
Journal ArticleDOI
F–H⋯F–C hydrogen bonds – The influence of hybridization of carbon atom connected with F-acceptor on their properties
TL;DR: In this article, the AIM theory was applied to find and characterize bond critical points in complexes of hydrogen fluoride as the proton donating molecule and fluoro derivatives of methane, ethene and ethyne as proton acceptors to analyze F-H⋯F-C hydrogen bonds.
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.