Spin–orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane
Bibliographic record
Abstract
The photoinduced homolytic cleavage of the Sn–I bond in iodotrimethylstannane (CH 3 ) 3 SnI, observed after UV irradiation, is investigated by means of spin–orbit ab initio calculations based on CASSCF (complete active space self-consistent field) and MS-CASPT2 (multi-state complete active space 2 nd order perturbation theory) methods. The absorption electronic spectrum is characterized by ten low-lying 1,3 A′ and 1,3 A″ spin eigenstates corresponding to p y (I),p x (I) → σ* SnI ; σ SnI → σ* SnI and p y (Sn), p x (Sn) → σ* SnI , where σ SnI and σ* SnI are the bonding and anti-bonding orbitals of the Sn–I bond along the p z axis. From the 1 A′ electronic ground state and these ten spin eigenstates, 21 spin–orbit states are generated leading to various deactivation channels of (CH 3 ) 3 SnI, corresponding to the formation of radicals (CH 3 ) 3 Sn • and • I and to the ionic species (CH 3 ) 3 Sn + and I – . Irradiation into the upper band at 175 nm should lead to the heterolytic cleavage of the Sn–I bond to form the ionic primary products exclusively, whereas absorption into the shoulder at 250 nm induces the homolytic breaking with formation of the radical products.
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How this classification was reachedexpand
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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".