A collisionally activated dissociation (CAD) and computational investigation of doubly and singly charged DMSO complexes of Cu<sup>2+</sup>
Bibliographic record
Abstract
The singly and doubly charged Cu(II)DMSO complexes formed by electrospray have been examined by CAD and computation. The CAD spectra were obtained as a function of collision energy. The doubly charged ions, [Cu(DMSO) n ] 2+ , were observed only for n ≥ 2. For n = 3, dissociation leads mainly to [Cu(DMSO) 2 ] + + DMSO + , with only a trace of [Cu(DMSO) 2 ] 2+ . Although [Cu(DMSO)] 2+ was never detected, computation shows that the n = 1 complex exists in a potential well. Loss of DMSO + is computed to be exothermic for n = 13, the exothermicity decreasing as n increases. The singly charged complexes in the ESI spectra were [CuX(DMSO) n ] + (X = Cl, Br, NO 3 , HSO 4 , n = 1 or 2). The CAD spectra showed competition between electron transfer from anion to metal followed by loss of X and loss of DMSO + . Experiment and computation show that for [CuX(DMSO)] + , loss of X is the preferred decomposition at low collision energy. NBO analysis shows that electron transfer to Cu from DMSO decreases in [Cu(DMSO) n ] 2+ as n increases, the bonding becoming more electrostatic and less covalent. In [CuX(DMSO) n ] + , the negative charge on X is much less than unity with most of the difference appearing on the DMSO ligand(s).Key words: copperDMSO complexes, electrospray, CAD, structures.
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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 | 0.000 | 0.000 |
| 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 | 0.000 | 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".