Directional character, strength, and nature of the hydrogen bond in gas-phase dimers

Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

“…That eqs. [6] and [7] are indeed different is consistent with the known lack of family-independent correlation between log KHB and AvoH.…”

“…[6], it is interesting to point out that the addition of either and (or) l7 does not statistically improve the quality of the log KHB versus VsZmin relationship. That eqs.…”

“…positive values of the potential on their molecular surfaces, In view of the well-established importance of the electrostatic component in hydrogen bonding (1)(2)(3)(4)(5)(6), it is not surprising that the molecular electrostatic potential V(r) has been found to be an effective means for analyzing and correlating such interactions (2,(7)(8)(9). In particular, we have shown that the hydrogen-bond-accepting tendencies (basicities) of solutes and solvents can be related to the most negative values of their electrostatic potentials, Vmin (10,11).…”

Model for In-Plane Directional Ordering of Organic Thin Films by Oblique Incidence Organic Molecular Beam Deposition

“…In particular, we believe that the orientation of the surface molecules determines the rate of hydrogen bond formation, and hence the growth rate, because hydrogen bonding has a directional requirement. Following the simplest electrostatic model, [16] hydrogen bonding can be viewed as the interaction between two electric dipole moments. The H atom is the electrophile that seeks the direction of maximum electron density in the hydrogen bond acceptor.…”

Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules

“…The most stable isomer for the pyrrole…CO complex at HF/6-31G*, MP2/6-31G*, B3LYP/6-31G* and B3PW91/6-31G* levels of theory is a hydrogen bonded structure with the carbon as the proton acceptor. In van der Waals complexes the hydrogen bond is along the axis of lone electron pair [47] and there are lone pairs on both carbon and oxygen atoms in CO, the most favored bonding orientation is through the carbon, due to its greater nucleophilicity. In many inorganic and organometallic compounds, this is the way the CO ligand binds.…”