Complexation of Tetraanisolyl–Anthraquinodimethanes With Alkali Metal Ions: A Combined Mass Spectrometric and Computational Study
Bibliographic record
Abstract
ABSTRACT In this work, we investigated a group of tetranisolyl‐functionalized anthraquinodimethane (TAAQ) derivatives in terms of their binding properties with alkali metal cations (Li + , Na + , K + , Rb + , and Cs + ). These anthraquinodimethane extended tetrathiafulvalenes (TTFAQs) feature preorganized multiple ether groups, enabling them to bind with alkali metal cations in a manner analogous to crown ethers or spherands. The resulting guest–host complexes, M + (TAAQ), were analyzed by mass spectrometry through sustained off‐resonance irradiation collision‐induced dissociation (SORI‐CID) to determine their fragmentation behavior in the gas phase. Our findings revealed that, with the exception of Li + (TAAQ) and Na + ( o ‐TAAQ), all complexes lost the neutral TAAQ moiety, leaving alkali metal cations as fragments. By combining experimental data and density functional theory (DFT) modeling, we deduced the possible dissociation pathways for Li + (TAAQ) and Na + ( o ‐TAAQ). Furthermore, energy‐resolved (ER) SORI‐CID analysis allowed for a comparative study of the relative gas‐phase stability of M + (TAAQ), revealing a stability trend that aligns with the binding energies computed based on the lowest energy structures for these complexes. Through the approach of natural energy decomposition analysis (NEDA), electrostatic interactions (ES) were identified as the key driving force behind the assembly of M + (TAAQ).
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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 | 0.002 | 0.002 |
| 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".