Theoretical study on the influence of H<sub>2</sub>O for the 1,2-hydrogen shift from hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) to water oxide (O-OH<sub>2</sub>)
Bibliographic record
Abstract
Theoretical calculation was performed to study the solvent effect for the 1,2-hydrogen shift from hydrogen peroxide (H2O2) (1) to water oxide (O-OH2) (2). Stationary points including transition structures (TSs) were optimized with no geometrical constraint at Becke3LYP/6-311++G** level. All stationary points were tested by frequency analysis and IRC calculation. The activation energies (ΔE[Formula: see text]) and heats of reaction (ΔH0) were evaluated at Becke3LYP/6-311++G**//Becke3LYP/6-311++G** level of theory. The following points were clarified: (i) inclusion of polarization function (*) and diffusion function (+) for calculation hardly affected the energetic of the reaction; (ii) judging from the change of ΔE[Formula: see text] and ΔH0 values, the reaction is predicted to be accelerated by the increase of involving H2O; (iii) proton-relaying mechanism considerably reduced ΔE[Formula: see text] values; (iv) the endothermicity became monotonically small as the number of solvating H2O molecules increased. The calculation suggests that the formation of water oxide (O-OH2) (2) from H2O2 (1) is promoted by a proton-relaying pathway in protic media (such as H2O).Key words: theoretical calculation, ab initio, transition structure, 1,2-hydrogen shift, water oxide.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 0.000 |
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".