Thermodynamics of Hydrogen Bond Patterns in Supramolecular Assemblies of Water Molecules

Abstract

WinPacha atomic charges calculations report for DIMER (H2O)2 dimer V= 1.00 ų (Z = 1) -> No R-value ***Atomic electronegativies (eV) and radii (pm) *** O( 21.360, 45.0) H( 13.610, 53.0

Nonempirical Quantification of Molecular Interactions in Supramolecular Assemblies

“…The success of the model then lies in the good encapsulation of all problematic exchange correlation contributions into configuration energies and orbital radii conferring the useful ab initio character to the model. Elsewhere in this issue, [43] we will show how this formalism may be applied to quantify hydrogen bond interactions in supramolecular assemblies of water molecules.…”

Full spectroscopic characterization of an hydrolytically stable and colored Ti(IV)-precursor in solution

“…These non-empirical potentials are known to correlate extremely well with experimental van der Waals or nonbonded radii and were successfully used in a previous work [38]. In a second step, all H-atoms positions (7 arbitrary angles) were deduced after minimization of the electrostatic lattice energy using the non-empirical PACHA scheme [34,35,39]. It was found to be very close to the experimental one concerning the O-atom and C-atom coordinates and now contains all H-atoms in their most favorable position (both from a steric and electrostatic viewpoint) with ideal bond lengths and almost perfect tetrahedral bond angles.…”

Determination of the surface energy of kaolinite and serpentine using PACHA formalism—Comparison with immersion experiments

“…For our charge calculations, according to Henry [24][25][26], we use the scale of electronegativity due to Allen [27,28] and a scale of hardness based on the size of the most diffuse orbital. Indeed, Henry proposes to relate the hardness to an appropriate atomic radius.…”

“…All these equations and notions are together in an interface software developed by Henry and called PACHA (or Win-PACHA) [25,26]. This means partial atomic charge and hardness analysis.…”