Electronic Lone Pair Localization and Electrostatic Energy Calculations: Application to α-PbO, SnO, Pb1-x(TiO)xO, Pb3O4, Pb3(V,P)2O8, and a BiSrCaCuO-Type Superconductor

1995 ◽  
Vol 114 (2) ◽  
pp. 459-468 ◽  
Author(s):  
D. Le Bellac ◽  
J.M. Kiat ◽  
P. Garnier
Keyword(s):  
Lone Pair ◽  
Electrostatic Energy ◽  
Energy Calculations

scholarly journals Notizen: Hydrogen Bonding in MoO2Cl2 · H2O Determined by Electrostatic Energy Calculations

1977 ◽  
Vol 32 (11) ◽  
pp. 1358-1359 ◽  
Author(s):  
Werner H. Baur
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Systematic Variation ◽  
Electrostatic Energy ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Energy Calculations ◽  
Internal Geometry

The configuration of least electrostatic energy for the hydrogen atoms in both polytypes of MoO2Cl2 · H2O was obtained by systematic variation of the orientations of the water molecules. The internal geometry of the H2O group was kept constant throughout the variation. The hydrogen bonds are of the bifurcated type: [xxx]

Hydrogen Bonding to Thiocyanate Anions: Statistical and Quantum-Chemical Analyses

1998 ◽  
Vol 54 (3) ◽  
pp. 316-319 ◽  
Author(s):  
J. P. M. Lommerse ◽  
J. C. Cole
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Statistical Analysis ◽  
Lone Pair ◽  
Unexpected Result ◽  
Acta Cryst ◽  
Energy Calculations ◽  
Acceptor Atom ◽  
Detailed Statistical Analysis ◽  
Nitrogen Lone Pair

A statistical analysis of entries from the CSD (Cambridge Structural Database) showed that the average hydrogen-bond geometry to the nitrogen acceptor atom of the thiocyanate anion was not collinear with respect to the molecular axis of the anion and so not collinear with the nitrogen lone pair [Tchertanov & Pascard (1996). Acta Cryst. B52, 685–690]. This somewhat unexpected result has been investigated further using theoretical energy calculations applying Intermolecular Perturbation Theory in combination with a more detailed statistical analysis of an appropriate CSD dataset. The energy calculations pointed to the formation of the strongest hydrogen bonds in the nitrogen lone-pair direction. The statistical analysis showed that this directionality occurs in cases where the N atom accepts one hydrogen bond only. The non-linear average hydrogen-bond geometry observed in the earlier study can be attributed to multiple hydrogen bonding to the N atom. In such cases, there is a shift away from the optimum orientation.

Electrostatic energy calculations of diaspore (α AlOOH), goethite (α FeOOH) and groutite (α MnOOH)

1971 ◽  
Vol 134 (3-4) ◽  
Author(s):  
R. F. Giese ◽  
S. Weller ◽  
P. Datta
Keyword(s):  
Hydrogen Atom ◽  
Neutron Diffraction ◽  
Electrostatic Energy ◽  
Ionic Charge ◽  
Energy Calculations ◽  
Hydrogen Position ◽  
Hydroxyl Hydrogen

AbstractThe electrostatic energy of diaspore has been calculated as a function of the hydroxyl-hydrogen position and the ionic charge on the aluminum, oxygen and hydrogen. The position of the hydrogen atom determined previously by neutron diffraction coincides with the minimum in the eletrostatic energy for all charge combinations which satisfy the equationsComputation of the electrostatic energy from the Born-Haber cycle suggests that the fully ionized charges (

scholarly journals Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6394
Author(s):  
Rafał Wysokiński ◽  
Wiktor Zierkiewicz ◽  
Mariusz Michalczyk ◽  
Steve Scheiner
Keyword(s):  
Gas Phase ◽  
Electrostatic Interaction ◽  
Lewis Acids ◽  
Lone Pair ◽  
Electrostatic Energy ◽  
Chalcogen Bond ◽  
Polarization Energy ◽  
Polarization Term

Molecules of the type XYT = Ch (T = C, Si, Ge; Ch = S, Se; X,Y = H, CH3, Cl, Br, I) contain a σ-hole along the T = Ch bond extension. This hole can engage with the N lone pair of NCH and NCCH3 so as to form a chalcogen bond. In the case of T = C, these bonds are rather weak, less than 3 kcal/mol, and are slightly weakened in acetone or water. They owe their stability to attractive electrostatic energy, supplemented by dispersion, and a much smaller polarization term. Immersion in solvent reverses the electrostatic interaction to repulsive, while amplifying the polarization energy. The σ-holes are smaller for T = Si and Ge, even negative in many cases. These Lewis acids can nonetheless engage in a weak chalcogen bond. This bond owes its stability to dispersion in the gas phase, but it is polarization that dominates in solution.

Sign in / Sign up

Export Citation Format

Share Document