Binding Motifs of Doubly- and Singly-charged Proton-bound Clusters of B12F122– and Diaminoalkanes
Bibliographic record
Abstract
The complexation of perfluorinated dodecaborate, B12F122–, with protonated diaminoalkanes, [H2N(CH2)nH2N] (n = 2 – 12), are studied with a combination of infrared multiple photon dissociation (IRMPD) action spectroscopy and ion mobility spectrometry. Singly-charged clusters of the form [B12F12 + H2N(CH2)nH2N + H]– (n = 2 – 12) and doubly-charged clusters of the form [2B12F12 + H2N(CH2)nH2N + 2H]2– (n = 2 – 12) are observed and characterized experimentally and computationally. For the singly-charged clusters, low-energy structural motifs associated with monodentate and bidentate binding of the diaminoalkane are computed, as well as a conformation involving intramolecular hydrogen bonding between the amino moieties. For the doubly-charged clusters, the doubly-protonated diaminoalkane acts as a tether between two B12F122– cages. Major product channels of the singly-charged and the doubly-charged species are found to be the formation of HB12F122– via proton transfer and the loss of B12F122–. The fragmentation of HB12F12–leads to several secondary products, including [B12F11 + N2]–. Collision cross sections (CCSs) for the singly-charged clusters are reported and the major subpopulation of the gas-phase ensemble for the different singly-charged species is the bidentate conformation.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| 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".