The hydrogen bond – practice and QTAIM theory

Abstract

IR intensities in the spectra of H-complexes as a source of electron-density data ρ(rc) (e a−3) = 10−2(ΔA1/2) (A, 10−4 cm mmol−1/2).

Toward a uniform description of hydrogen bonds and halogen bonds: correlations of interaction energies with various geometric, electronic and topological parameters

“…7 Relationship between Q CT and E (2) . 4are very close to those in the general relationship proposed by Rozenberg 34 for hydrogen bonds (À6.6 and 1215, respectively), which further supports the theory that r b (BCP) can be used to describe hydrogen and halogen bonds in combination.…”

“…27 In view of the importance of hydrogen bonds, it is of great interest to study the relationships between different measures of the strength of hydrogen bonds, and this topic has been presented in many recent publications. [28][29][30][31][32][33][34][35][36][37][38][39] These relationships fall mainly into two categories. One is the connection between experimentally determined hydrogen bond strengths and theoretically derived quantities.…”

“…[28][29][30] The other category comprises the correlation of interaction energies with various geometric, electronic and topological descriptors, among which Bader's "atoms in molecules" (AIM) topological parameters and ESP values are frequently used. [31][32][33][34][35][36][37][38][39] In a series of studies, Grabowski [31][32][33] investigated various conventional and unconventional hydrogen-bonded complexes and established several excellent linear relationships between interaction energies and AIM topological parameters. In a recent communication, Rozenberg 34 summarized two dozen excellent linear relationships between calculated interaction energies and electron densities at critical points and disclosed that the relationships reported by different authors are, in fact, close to one another (the slopes differ by less than 30%).…”

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

“…Sure, these are the foundations of the quantum theory of atoms in molecules (QTAIM), [95] which has been used in routine studies of intermolecular systems, mainly those weakly bound ones. [96][97][98][99] Historically, the FÁÁÁH, OÁÁÁH, and NÁÁÁH hydrogen bonds [22,23,35,100] with energies of 30 KJ.mol −1 as well as the πÁÁÁH and pseudo-πÁÁÁH as the weaker ones, all of them have been characterized on the basis of the QTAIM formalism. The modeling of the hydrogen bonds in the C 3 H 6 , C 4 H 8 , C 6 H 6 , and C 8 H 8 alkanes summarizes the cornerstone of this current work if, specially, beyond an atom, a chemical bond, or even a triangular or square faces of the rings, can function as nucleophiles to interact with hydrogen donors.…”

Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CHSebastianelli1, Cometto2, Pereyra3 2018J. Phys. Chem. A70120View full textAdd to dashboardCite

“…[55][56][57][58] have already highlighted. The strength of the hydrogen bonds could be determined according to the Popelier59 criterion, which states that the electron density and its Laplacian, for a hydrogen bond, range from 0.002 to 0.040 a.u.…”