Exploring the non-covalent interactions behind the formation of amine–water complexes: the case of <i>N</i>-allylmethylamine monohydrate
Bibliographic record
Abstract
N quadrupolar nucleus. Quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI) and natural bond orbital (NBO) analyses showed that the observed conformers of AMA-w are stabilized by two intermolecular interactions consisting of a dominant NH-O and a secondary C-HO hydrogen bond (HB) in which the water molecule acts simultaneously as a HB donor and acceptor. The HBs formed with water do not change the relative energy ordering of the most stable conformers of AMA but do affect the stability of higher energy conformations by disrupting the intramolecular forces responsible for their geometries. By comparing the intermolecular interaction energies with those of the monohydrates of the simplest primary (methylamine, MA), secondary (dimethylamine, DMA) and tertiary (trimethylamine, TMA) amines using symmetry-adapted perturbation theory (SAPT) calculations, we find that AMA forms the strongest bound complex with water. This is rationalized through the identification of subtle differences in stabilizing and destabilizing contributions across the amine-w series of complexes.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 | 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 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".