What Is the Covalency of Hydrogen Bonding?

Grabowski, Sławomir J.

doi:10.1021/cr800346f

Cited by 1,110 publications

(1,240 citation statements)

References 285 publications

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“…The structural changes observed are connected with large electron density redistributions which usually correspond to large attractive charge transfer and polarization interactions. The latter interactions are often attributed in the literature to covalency [53]. For complexes with sodium and lithium cations much lower deformation energies are observed, 9.6 and 26.8 kJ/mol, respectively, and the structure of hydrogen bifluoride is Table 2 presents the binding energies and interaction energies, defined earlier, for the analyzed complexes; these energies corrected for BSSE are also included as well as the deformation energies.…”

Section: Interactions Of the [Fhf] − Anionmentioning

confidence: 80%

[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions

Grabowski

2015

Crystals

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Section: Interactions Of the [Fhf] − Anionmentioning

confidence: 80%

[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions

Grabowski

2015

Crystals

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“…Figure 5 shows the distribution of the measure of the delocalization tails from the proton acceptor to the proton donor molecules for the (H 2 O) 30 cluster, It can be seen, that for most hydrogen bonded pairs it exceeds the value characteristic for a water dimer, indicated by a vertical bar. That is a pronounced manifestation of the collective effects characteristic for water clusters.…”

Section: Resultsmentioning

confidence: 99%

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

Bakó

Mayer

2016

J. Phys. Chem. A

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It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers-close to the values one obtains by using a Badertype analysis.) This means that the individual water monomers can be delimited only in a quite fuzzy manner, and the electronic charge density in a given point cannot be assigned completely to that or another molecule. Thus one arrives to the brink of breaking the concept of a water cluster consisting of individual molecules. The analysis of the tails of the localized orbitals can also be used to identify the pairs of water molecules actually forming hydrogen bonds. *

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“…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]. It is fair to mention that we used this approach to highlight the differences in energy of interactions between NHÁÁÁN/O and CHÁÁÁN/O contacts, while the QTAIM was shown to be applicable for many structures where the hydrogen bonding is described as purely non-covalent interaction (even a weak one [62]) or it is considered as partially covalent one with relatively high bond orders [63]. The same methodology may be applied to study hydrogen bonding in p-electron conjugated structures [64] or in investigations on halogen bonding [65].…”

Section: Resultsmentioning

confidence: 99%

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

et al. 2013

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The single crystal structures of two 2-acylaminopyrimidines, where alkyl groups in acyl moiety are iso-propyl (1) and dichloromethyl (2), were solved by X-ray diffraction method. The strength of intermolecular hydrogen bonding interactions depends on the C-H bond polarization increased by exchanging two methyl groups by chlorine atoms in the adjacent substituent. The computational methods provide an additional insight into the intermolecular interactions and are utilized in explaining the differences in the observed crystal structures. The experimental and computational data together explain the differences in the formed aggregates and revealed that these simple substitutions cause crucial changes in the intermolecular interactions.

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What Is the Covalency of Hydrogen Bonding?

Cited by 1,110 publications

References 285 publications

[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions

[FHF]−—The Strongest Hydrogen Bond under the Influence of External Interactions

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

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

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