About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions

The influence of CH bond polarization on the self-association of 2-acylaminopyrimidines by NH/CH···O/N interactions: XRD, NMR, DFT, and AIM study

“…2 properties was used on a variety of non-covalent interactions including XHÁÁÁO (X = C, N, O), HÁÁÁF [54][55][56][57][58][59] hydrogen bonds. Moreover, the same approach has been used to study the hydrogen bond bridges in which the hydrogen bond acceptor carries three (FHÁÁÁFF [58], NHÁÁÁF, CHÁÁÁF [59]), two (NHÁÁÁO, or OHÁÁÁO [54]), and one lone electron pair (FHÁÁÁNH 3 [59]). This method have also been used in explaining the properties of intramolecular hydrogen bonds (NHÁÁÁN [60]) and intermolecular ones that stabilize dimer, trimers and tune the properties of rotamers in supramolecular assemblies [16,61].…”

Methylsulfanyl‐Stabilized Rotamers of Cobalt Bis(dicarbollide)

“…The stabilization energies of these interactions were estimated by the Espinosa relationship, E int = 0.5V C (r). [24,25] Four types of interactions were revealed, that is, CH carb ···S, CH SMe ···HB, S···HB, and four conformers with the MeS groups at the eclipsed positions with S···S interactions. Although they have some stabilization owing to the S···S interactions (1.1-1.4 kcal/mol), all of these conformers (cisoid for the 8,8′ and 4,7′ isomers and gauche1 and transoid for the 4,4′ isomer) are the least energetically favorable.…”

“…The energies of noncovalent intramolecular interactions were calculated from the correlation between the binding energy (E int ) and the value of the potential-energy density function V C (r) at the corresponding critical point (3, -1): E int = 0.5V C (r), [18,19] which was proved to be reliable for the analysis of different types of noncovalent interactions. [24,43,44] Electrochemistry: In all of the experiments, N 2 -saturated solutions of the compound under study were used with [Bu 4 N][PF 6 ] (0.2 M) as the supporting electrolyte (Fluka, electrochemical grade) and freshly distilled CH 3 CN. Cyclic voltammetry was performed with a three-electrode cell containing a platinum or glassy carbon working electrode, a platinum counter electrode, and a AgCl/Ag (KCl saturated) reference electrode.…”

A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

“…The energies of coordination and intramolecular hydrogen bonds (E bond ) have been estimated by the simple Espinosa-Molins-Lecomte relationship [48,49]:…”