Strong and Weak Hydrogen-Bonding Interactions in the Structures of <i>N,N</i>‘,<i>N</i>‘ ‘-Trisubstituted Guanidinium Chlorides and Bromides
Bibliographic record
Abstract
The reaction of two trisubstituted guanidines N, N ‘, N ‘ ‘- triisopropylguanidine (TPG) and N, N ‘ -diisopropyl- N ‘ ‘-2,6-dimethylphenylguanidine (DPArG) with HX or equivalents (X = Cl, Br) yielded the anticipated guanidinium halide salts. The structures of TPGH + X - (X = Cl, 1 ), TPGH + X - ·H 2 O (X = Br, 3 ·H 2 O), and DPArGH + X - (X = Cl, 2; Br, 4 ) were determined by single-crystal X-ray diffraction analysis to examine the potential intermolecular interactions in these compounds and their influence on the extended structures that were observed. The formation of strong, charge-assisted hydrogen bonds, NH + ···X -, dominates the extended structures. In addition, weaker interactions between the N-substituents and between the X - anions and CH bonds of the substituents have an apparent role in the structures of these materials. While the TPGH + cation displayed a C 3 propeller-type orientation in the structures of 1 and 3 · H 2 O, two different isomeric forms for the less symmetric DPArGH + cations were observed, and the identity of the anion and of the substituents both appear to be important in determining which form is obtained. Although the DPArGH + cation exhibited different isomeric structures in 2 and 4, a common structural motif consisting of hydrogen-bonded chains was observed in their solid-state 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".