Experimental determination of the dissociation energies D0 and De of H2O…HF

Legon, A. C.; Millen, D. J.; North, Hazel M.

doi:10.1016/0009-2614(87)85161-8

Cited by 53 publications

(51 citation statements)

References 12 publications

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“…It is to be noted that our calculated interaction energies can be compared with experimental data in the case of the H O-HF 41 and H O-H O 42 2 2 2 complexes. In the first case, the difference between Ž .…”

Section: Table IV ( ) Minimum Interaction Energies Kilocalories Per mentioning

confidence: 90%

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

1998

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Section: Table IV ( ) Minimum Interaction Energies Kilocalories Per mentioning

confidence: 90%

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

1998

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“…As a point of reference, we first consider a series taken to represent pure London dispersion, ionic, and covalent interactions, namely, Ne 2 , NaF, and F 2 , for which the approximate values of D e are 0.3, 477, and 160 kJ mol -1 , respectively [105]. On the other hand, the range of binding strength for the hydrogen bond can be illustrated neatly by considering the closely related, isoelectronic series NeؒؒؒHF [87], HFؒؒؒHF [108], H 2 OؒؒؒHF [107], and (FؒؒؒHؒؒؒF) − [106], for which the D e values are 1, 19, 43, and 167 kJ mol -1 , respectively. Although it is debatable whether there is a hydrogen bond in NeؒؒؒHF because HF is almost freely rotating, H spends more time in the region between Ne and F (and as pointed out earlier more so for NeؒؒؒDF), and for the present purpose NeؒؒؒHF can be considered the limit of a weak hydrogen bond.…”

Section: Distance and Energy Criteria: Crystallographic Evidencementioning

confidence: 99%

Defining the hydrogen bond: An account (IUPAC Technical Report)

Arunan

Desiraju

Klein³

et al. 2011

Pure and Applied Chemistry

903

622

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Abstract:The term "hydrogen bond" has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has been a continual debate about what this term means. This debate has intensified following some important experimental results, especially in the last decade, which questioned the basis of the traditional view on hydrogen bonding. Most important among them are the direct experimental evidence for a partial covalent nature and the observation of a blue-shift in stretching frequency following X-HؒؒؒY hydrogen bond formation (XH being the hydrogen bond donor and Y being the hydrogen bond acceptor). Considering the recent experimental and theoretical advances, we have proposed a new definition of the hydrogen bond, which emphasizes the need for evidence. A list of criteria has been provided, and these can be used as evidence for the hydrogen bond formation. This list is followed by some characteristics that are observed in typical hydrogen-bonding environments.

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“…The same year, its rotational spectrum was measured [2]. Then, its microwave spectrum was analysed in great detail by Kisiel et al permitting the determination of its effective (r 0 ) structure [3,4], dipole moment [5], harmonic force field [6] and dissociation energy [7]. It was established that the equilibrium configuration at the oxygen atom is pyramidal (C s symmetry) with a double minimum potential ( Figure 1).…”

Section: Introductionmentioning

confidence: 99%

Equilibrium structure of the hydrogen bonded dimer H₂O ··· HF1

Demaison

Liévin

2008

Molecular Physics

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The equilibrium structure of the hydrogen bonded complex H 2 O Á Á Á HF has been calculated ab initio using the CCSD(T) method with basis sets up to sextuple-quality with diffuse functions and taking into account the basis set superposition error correction. The calculations carried out confirm the importance of diffuse functions and of counterpoise correction to obtain an accurate geometry. The most important point is that the basis set convergence is extremely slow and, for this reason an accurate ab initio structure requires a very large basis set. Nevertheless, the ab initio structure is significantly different from the experimental r 0 and r m structures. Analysis of the basis set convergence and of the approximations used for the determination of the experimental structures indicates that the ab initio structure is expected to be more reliable.

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Experimental determination of the dissociation energies D0 and De of H2O…HF

Cited by 53 publications

References 12 publications

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Defining the hydrogen bond: An account (IUPAC Technical Report)

Equilibrium structure of the hydrogen bonded dimer H₂O ··· HF1

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Experimental determination of the dissociation energies D0 and De of H2O…HF

Cited by 53 publications

References 12 publications

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Comparative study of BSSE correction methods at DFT and MP2 levels of theory

Defining the hydrogen bond: An account (IUPAC Technical Report)

Equilibrium structure of the hydrogen bonded dimer H2O ··· HF1

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Equilibrium structure of the hydrogen bonded dimer H₂O ··· HF1