Structures of Bare and Hydrated [Pb(AminoAcid-H)]<sup>+</sup> Complexes Using Infrared Multiple Photon Dissociation Spectroscopy
Bibliographic record
Abstract
Infrared multiple-photon dissociation (IRMPD) spectroscopy was used to determine the gas-phase structures of deprotonated Pb(2+)/amino acid (Aa) complexes with and without a solvent molecule present. Five amino acid complexes with side chains containing only carbon and hydrogen (Ala, Val, Leu, Ile, Pro) and one with a basic side chain (Lys) were compared. These experiments demonstrated that all [Pb(Aa-H)](+) complexes have Pb(2+) covalently bound between the amine nitrogen and carbonyl oxygen. The nonhydrated complexes containing Ala, Val, Leu, Ile, and Pro are amine-deprotonated, whereas the one containing Lys is deprotonated at its carboxylic acid. The difference is attributed to the polar and basic side chain of lysine, which helps stabilize Pb(2+). IRMPD spectroscopy was also performed on the monohydrated analogues of the [Pb(Aa-H)](+) complexes. The [Pb(Aa-H)H(2)O](+) complexes, where Aa = Ala, Val, Leu, and Ile, exhibited two N-H stretches as well as a carboxylic acid O-H and a PbO-H stretch. Hence, their structures are monohydrated versions of the amine-deprotonated [Pb(Aa-H)](+) complexes where a proton transfer has occurred from the lead-bound water to the deprotonated amine. The IRMPD spectrum and calculations suggest that [Pb(Pro-H)H(2)O](+) has a hydrated carboxylate salt structure. The structure of [Pb(Lys-H)H(2)O](+) was also carboxyl-deprotonated, but Pb(2+) is bound to the carbonyl oxygen and the amine nitrogen, with one of the protons belonging to the water transferred to the basic side chain. This results in an intramolecular hydrogen bond that does not absorb in the region of the spectrum probed in these experiments. The IRMPD spectra and structural characterizations were confirmed and aided by infrared spectra calculated at the B3LYP/6-31+G(d,p) level of theory and 298 K enthalpies and Gibbs energies using the MP2(full)/6-311++G(2d,2p) method on the B3LYP geometries.
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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) | 0.001 | 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".