Bond Critical Point (Synonymous With Bond Point)

2016 ◽  
Author(s):  
Vladimir I. Minkin
Keyword(s):  
Critical Point ◽  
Bond Critical Point

Electronegativity and Bader's bond critical point

1992 ◽  
Vol 13 (7) ◽  
pp. 912-918 ◽  
Author(s):  
Sanchita Hati ◽  
Dipankar Datta
Keyword(s):  
Critical Point ◽  
Bond Critical Point

Group electronegativities from the bond critical point model

1992 ◽  
Vol 114 (5) ◽  
pp. 1652-1655 ◽  
Author(s):  
Russell J. Boyd ◽  
Susan L. Boyd
Keyword(s):  
Critical Point ◽  
Bond Critical Point ◽  
Point Model

Bond length and the electron density at the bond critical point: XX, ZZ, and CZ bonds (X = Li-F, Z = Na-Cl)

2007 ◽  
Vol 29 (3) ◽  
pp. 367-379 ◽  
Author(s):  
Norberto Castillo ◽  
Katherine N. Robertson ◽  
S. C. Choi ◽  
Russell J. Boyd ◽  
Osvald Knop
Keyword(s):  
Bond Length ◽  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point

Estimating the energy of intramolecular hydrogen bonds from1H NMR and QTAIM calculations

2016 ◽  
Vol 14 (47) ◽  
pp. 11199-11211 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko ◽  
Mark V. Sigalov
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Critical Point ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Bond Critical Point ◽  
Hydrogen Bond Energy ◽  
H Nmr ◽  
Nmr Data ◽  
Intramolecular Hydrogen

Novel equations have been derived for the assessment of the E intramolecular hydrogen bond energy based on the experimental1H NMR data and the calculated QTAIM topologicalVandρparameters of the hydrogen bond critical point.

Experimental observation of charge-shift bond in fluorite CaF2

2017 ◽  
Vol 73 (4) ◽  
pp. 643-653 ◽  
Author(s):  
Marcin Stachowicz ◽  
Maura Malinska ◽  
Jan Parafiniuk ◽  
Krzysztof Woźniak
Keyword(s):  
Quantum Theory ◽  
Density Distribution ◽  
Critical Point ◽  
Electron Density ◽  
Closed Shell ◽  
Atoms In Molecules ◽  
Bond Critical Point ◽  
Ionic Radii ◽  
Bond Path ◽  
Charge Shift

On the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF2). The atoms-in-molecules integrated experimental charges for Ca2+and F−ions are +1.40 e and −0.70 e, respectively. The derived electron-density distribution, maximum electron-density paths, interaction lines and bond critical points along Ca2+...F−and F−...F−contacts revealed the character of these interactions. The Ca2+...F−interaction is clearly a closed shell and ionic in character. However, the F−...F−interaction has properties associated with the recently recognized type of interaction referred to as `charge-shift' bonding. This conclusion is supported by the topology of the electron localization function and analysis of the quantum theory of atoms in molecules and crystals topological parameters. The Ca2+...F−bonded radii – measured as distances from the centre of the ion to the critical point – are 1.21 Å for the Ca2+cation and 1.15 Å for the F−anion. These values are in a good agreement with the corresponding Shannon ionic radii. The F−...F−bond path and bond critical point is also found in the CaF2crystal structure. According to the quantum theory of atoms in molecules and crystals, this interaction is attractive in character. This is additionally supported by the topology of non-covalent interactions based on the reduced density gradient.

scholarly journals AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

2021 ◽  
Vol 15 (1) ◽  
pp. 90
Author(s):  
Nor Ain Fathihah Abdullah ◽  
Sharizal Hasan ◽  
Sin Ang Lee
Keyword(s):  
Density Functional Theory ◽  
Critical Point ◽  
Density Functional ◽  
Chelating Agents ◽  
Ionic Character ◽  
Bond Critical Point ◽  
Electron Localization ◽  
Functional Theory ◽  
Total Electron ◽  
Ionic Bonding

The molecular interaction between the chelating agents of citric acid (CA), ethylenediaminetetraacetic acid (EDTA), and triethylenetetraamine (TETA) with metals (M = Ba, Y, and Zr) were studied using Density Functional Theory (DFT) method. This study aims to determine the type of bonding between M–O/N bonds in the CA/EDTA/TETA– complexes. In this study, each metal was attached at strategic positions of chelating agents and was optimized at B3LYP/6-31G* and UGBS level of theory. The M–O bonds were characterized based on Atoms–in–molecules (AIM) and Electron Localization Function (ELF) in the topological analysis. In AIM analysis, the total electron energy density at the bond critical point (BCP) of the M–O/N bonds are used to estimate the interaction involved. The low values of ρ(r) and positive values of ∇2ρ(r) indicates that ionic character exists in the M–O/N bonds. In ELF color-filled map, the blue shaded region between M–O/N atom acts as an indicator for the existence of the ionic interaction. Both AIM and ELF results confirm the existence of ionic bonding between M–O/N bonds, with values of ρ(r) and ∇2ρ(r) ranging from 0.02 to 0.12 au and 0.09 to 0.5 au respectively. Further analysis on charge distribution at M–O/N bonds show that the opposite charge between Ba, Y, and Zr with O/N assured the M–   O/N ionic bonding interactions. Keywords: Density functional theory, metals, bonding, atom–in–molecules, bond critical point, electron localization functions

SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions

1998 ◽  
Vol 25 (8) ◽  
pp. 574-584 ◽  
Author(s):  
G. V. Gibbs ◽  
M. B. Boisen ◽  
F. C. Hill ◽  
O. Tamada ◽  
R. T. Downs
Keyword(s):  
Critical Point ◽  
Electron Density ◽  
Bond Critical Point ◽  
Density Distributions

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

2020 ◽  
Vol 22 (4) ◽  
pp. 2509-2520
Author(s):  
Tian Tian ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Ian Tay Rongde ◽  
Yong Boon Tan ◽  
...  
Keyword(s):  
Charge Density ◽  
Critical Point ◽  
Mode Coupling ◽  
Bond Critical Point ◽  
Scalar Charge

Left: The BCP trajectories T(s) for H2O for the bending (Q1) mode, the axes labels of the trajectory T(s). The green spheres correspond to the bond critical point (BCPs). Right: The corresponding T(s) for H2O for the symmetric-stretch (Q2) mode.

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