Estimation of Enthalpy Data for Reactions Involving Gas Phase Ions Utilizing Lattice Potential Energies: Fluoride Ion Affinities (FIA) and pF<sup>-</sup> Values of <i>m</i>SbF<sub>5</sub>(l) and <i>m</i>SbF<sub>5</sub>(g) (<i>m</i> = 1, 2, 3), AsF<sub>5</sub>(g), AsF<sub>5</sub>·SO<sub>2</sub>(c). Standard Enthalpies of Formation: Δ<sub>f</sub><i>H</i>°(Sb<i><sub>m</sub></i>F<sub>5</sub><i><sub>m</sub></i><sub>+1</sub><sup>-</sup>,g) (<i>m</i> = 1, 2, 3), Δ<sub>f</sub><i>H</i>°(AsF<sub>6</sub><sup>-</sup>,g), and Δ<sub>f</sub><i>H</i>°(NF<sub>4</sub><sup>+</sup>,g)
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Bibliographic record
Abstract
Fluoride ion affinity (FIA) values (and the associated pF(-) values) are difficult to establish experimentally for pentafluorides of arsenic and antimony. Our approach, utilizing estimated lattice potential energies, provides a further opportunity to establish this data for liquid (and gaseous) SbF(5) and gaseous AsF(5) which compliments values obtained using ab initio routes for monomeric gas phase molecules and adds to results based on rigorous methods. A strategy is developed whereby construction of (multiple) Born-Fajans-Haber cycles centered around the (target) FIA reaction of interest yield a plethora of estimates for the enthalpy change of interest. This general approach is illustrated here by specific estimation of some experimentally based FIA values of SbF(5) and AsF(5). FIA values/kJ mol(-1) and pF- values estimated in this paper are FIA(SbF(5),l) approximately equal to -475 (+/-63), pF-(SbF(5),l) = 11.4 (+/-1.5); FIA(SbF(5),g) approximately equal to -506 (+/-63), pF-(SbF(5),g) = 12.4 (+/-1.5); FIA(2SbF(5),l) approximately equal to -609 (+/-63), pF- (2SbF(5),l) = 14.6 (+/-1.5); FIA (2SbF(5),g) approximately equal to -671 (+/-63), pF- (2SbF(5),g) = 16.0 (+/-1.5); FIA (3SbF(5),l) approximately -635 (+/-39), pF(-) (3SbF(5),l) = 15.2 (+/-0.9); FIA(3SbF(5),g) approximately -728 (+/-39), pF(-) (3SbF(5),g) = 17.4 (+/-0.9); FIA(AsF(5),g) approximately equal to -421 (+/-22), pF(-) (AsF(5),g) = 10.1 (+/- 0.5); and FIA (AsF(5).SO(2),s) approximately equal to -390 (+/-22), pF(-) (AsF(5).SO(2),s) = 9.3 (+/-0.5). Related standard enthalpies of formation (in kJ mol(-1)) are also assigned: Delta(f)H degrees (SbF(6)(-),g) approximately equal to -2075 (+/-52); Delta(f)H degrees (Sb(2)F(11)(-),g) approximately equal to -3520 (+/-63); Delta(f)H degrees (Sb(3)F(16)(-),g) approximately equal to -4874 (+/-39); Delta(f)H degrees (NF(4)(+),g) approximately equal to 903 (+/-32); Delta(f)H degrees (AsF(6)(-),g) approximately equal to -1907 (+/-22).
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.015 | 0.010 |
| Meta-epidemiology (narrow) | 0.022 | 0.026 |
| Meta-epidemiology (broad) | 0.020 | 0.009 |
| Bibliometrics | 0.008 | 0.016 |
| Science and technology studies | 0.013 | 0.013 |
| Scholarly communication | 0.007 | 0.018 |
| Open science | 0.014 | 0.012 |
| Research integrity | 0.016 | 0.020 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it