2011
DOI: 10.1021/cr800346f
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What Is the Covalency of Hydrogen Bonding?

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Cited by 1,110 publications
(1,240 citation statements)
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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%
“…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%
“…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%
“…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%