Structures and Vibrational Spectra of SO<sub><i>n</i></sub><sup><i>p</i>–</sup> Sulfur Oxides, MSO<sub><i>n</i></sub><sup>–</sup> Anions, and MSO<sub><i>n</i></sub>, M<sub>2</sub>SO<sub><i>n</i></sub> Salts in the Gas phase (<i>n</i> = 1–3; <i>p</i> = 0–2; M = Li, Na, K). A Density Functional Theory Study
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Bibliographic record
Abstract
This theoretical study focuses on geometries, vibrational spectra, charge distributions, electron affinities, and reaction energies for SO(n)(p-) anions and alkali salts MSO(n)(-), M(1,2)SO(n) in the gas phase (n = 1-3; p = 0-2; M = Li-K). Most of our data for compounds with the S oxidation states 0, 2, and 4 are new in the literature. The bulk of the results are obtained at the B3PW91 level, with CCSD(T)=FC calculations carried out for relative energy calibrations; the 6-311+G(3df) basis set is used throughout. The formation of contact ion pairs is prevalent; they are of type: (i) M(+)(SO(n)(-)) for the π-radicals MSO, MSO(2), MSO(3) of doublet multiplicity; (ii) (M(+))(2)(SO(n)(2-)) for M(2)SO, M(2)SO(2), M(2)SO(3) in their singlet ground states; and (iii) M(ns)(SO(n)(-)) for the radicals MSO(-), MSO(2)(-), MSO(3)(-) in their triplet states. When isolated in matrices, M(2)SO and M(2)SO(2) will facilitate the spectroscopic study of the little known SO(2-) and SO(2)(2-) ions. Divalent M(2)SO(n) salts, due to their large dipole moments, should be highly soluble in polar solvents, first dissociating into MSO(n)(-) + M(+) products. For MSO(3), bidentate coordination OS(O(2)M) is preferred over tridentate S(O(3)M) binding. We confirm that all MSO(2) molecules are planar, at variance with an ESR study assigning to NaSO(2) a nonplanar structure. This study partially support the assignment of an experimental frequency at 918.2 cm(-1) (932 cm(-1), calculated) to the antisymmetric ν(a)(SO) mode of the elusive sulfoxilate ion, SO(2)(2-). A definitive identification, however, would require to record the vibrational spectrum below 800 cm(-1) (apparently not done in the original work) because the missing symmetric ν(s)(SO) mode is here found to lie around 760 cm(-1), exhibiting high intensity in both IR and Raman spectra.
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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 | 0.007 | 0.001 |
| Meta-epidemiology (narrow) | 0.003 | 0.002 |
| Meta-epidemiology (broad) | 0.003 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.003 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.004 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it