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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 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 source (direct Gemma or distilled Codex), 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".