The enthalpy of solution of gaseous hydrogen fluoride in water at 25 °C

Vanderzee, Cecil E.; Rodenburg, W.W.

doi:10.1016/s0021-9614(71)80112-x

Cited by 14 publications

(12 citation statements)

References 15 publications

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“…Dissociation of HF in water does occur, however, generating ions such as H 3 O + , F − , and HF 2 − . 79,80,82,83 Nevertheless, HF behaves as a nonideal weak acid, in that its degree of dissociation in water increases as its concentration increases. The weak acidic nature of HF in diluted solutions has been attributed to strong H-bonding between HF and H 2 O.…”

Section: Conversely Disrupting N−h•••f and O−h•••f H-bonding Upon Rep...mentioning

confidence: 99%

New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology

Orabi

Faraldo‐Gómez

2020

J. Chem. Theory Comput.

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Hydrogen fluoride (HF) is the most polar diatomic molecule and one of the simplest molecules capable of hydrogen-bonding. HF deviates from ideality both in the gas phase and in solution and is thus of great interest from a fundamental standpoint. Pure and aqueous HF solutions are broadly used in chemical and industrial processes, despite their high toxicity. HF is a stable species also in some biological conditions, because it does not readily dissociate in water unlike other hydrogen halides; yet, little is known about how HF interacts with biomolecules. Here, we set out to develop a molecular-mechanics model to enable computer simulations of HF in chemical and biological applications. This model is based on a comprehensive high-level ab initio quantum chemical investigation of the structure and energetics of the HF monomer and dimer; (HF) n clusters, for n = 3–7; various clusters of HF and H2O; and complexes of HF with analogs of all 20 amino acids and of several commonly occurring lipids, both neutral and ionized. This systematic analysis explains the unique properties of this molecule: for example, that interacting HF molecules favor nonlinear geometries despite being diatomic and that HF is a strong H-bond donor but a poor acceptor. The ab initio data also enables us to calibrate a three-site molecular-mechanics model, with which we investigate the structure and thermodynamic properties of gaseous, liquid, and supercritical HF in a wide range of temperatures and pressures; the solvation structure of HF in water and of H2O in liquid HF; and the free diffusion of HF across a lipid bilayer, a key process underlying the high cytotoxicity of HF. Despite its inherent simplifications, the model presented significantly improves upon previous efforts to capture the properties of pure and aqueous HF fluids by molecular-mechanics methods and to our knowledge constitutes the first parameter set calibrated for biomolecular simulations.

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Section: Conversely Disrupting N−h•••f and O−h•••f H-bonding Upon Rep...mentioning

confidence: 99%

New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology

Orabi

Faraldo‐Gómez

2020

J. Chem. Theory Comput.

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“…Before proceeding with theactual experimental work in dioxane-water mixtures, a few samples of each salt were run in water. (13). The double walled silvered Dewar in good agreement with the Debye-Huckel slopes flask had a capacity of about 300 ml and the design was except in the case of 6 4 .…”

Section: F C H9) Nbrmentioning

confidence: 80%

Solvation Enthalpies of Some Alkali Metal and Tetraalkylammonium Salts in Dioxane-Water Mixtures

Bhatnager¹,

Campbell²

1974

Can. J. Chem.

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“…However, the latter calculations are affected by the BSSE. If the above results ,− were used in our TN, it was observed that the seemingly accurate Δ f H 298 ° (CF 4 ) shifts the heat of formation of aqueous HF through reaction 50, resulting in false agreement with the corrupted heats of vaporization of HF.…”

Section: Resultsmentioning

confidence: 99%

“…These results were also corroborated by several complex Hess cycles of fluorine containing species; therefore, we used their data in our network. In the ATcT the problematic heat of vaporizations seem to be over-represented, , and ATcT also contains the results of King and Armstrong who made experiments similar to those conducted by Johnson and co-workers, but the corrosion of the used monel was experienced. Although the effect of corrosion was considered their result is still subject to bias .…”

Section: Resultsmentioning

confidence: 99%

“…91 Nonetheless, for the differences between the various aqueous states, ATcT utilizes both Parker's data 96 and that of Johnson and associates. 91 Nevertheless, when considering the contributions listed on the ATcT Web site, one can see the most influential data for Δ f H 298 °(HF•nH 2 O) are the results of Cox 82 (reaction 50), closely followed by the questionable heats of vaporization 93,94 and the results of King and Armstrong. 95 It can be also seen that the ATcT heat of formation of CF 4 is determined from reactions 17 and 24 along with high-level calculations.…”

Section: The Journal Of Physical Chemistry Amentioning

confidence: 99%

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High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

2018

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Reliable heats of formation are reported for numerous fluorinated and chlorinated methane and ethane derivatives by means of an accurate thermochemical protocol, which involves explicitly correlated coupled-cluster calculations augmented with anharmonic, scalar relativistic, and diagonal Born-Oppenheimer corrections. The theoretical results, along with additional experimental data, are further enhanced with the help of the thermochemical network approach. For 28 species, out of 50, this study presents the best estimates, and discrepancies with previous reports are also highlighted. Furthermore, the effects of the less accurate theoretical data on the results yielded by thermochemical networks are discussed.

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The enthalpy of solution of gaseous hydrogen fluoride in water at 25 °C

Cited by 14 publications

References 15 publications

New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology

New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology

Solvation Enthalpies of Some Alkali Metal and Tetraalkylammonium Salts in Dioxane-Water Mixtures

High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

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