Benzimidazolium Hydrogen Carbonate Salts–Investigation of Thermal Properties in the Context of Small Molecule Inhibitors
Bibliographic record
Abstract
The thermal properties of N-heterocyclic carbenes (NHCs) are of interest as these species are attracting attention for use as small molecule inhibitors (SMIs) in area-selective atomic layer deposition (AS-ALD). Free carbenes are known to be generated from the thermolysis of their bicarbonate salts along with one stoichiometric equivalent of water and carbon dioxide byproduct. The liberated NHC volatilizes into the gas phase during heating and is delivered to a surface. Thermal analysis of 19 different NHC derivatives demonstrates the influence of the steric bulk of substituents at nitrogen on the activation temperature and volatility of NHCs. Increasing molecular weight leads to decreased volatility, while increasing the steric bulk of the N-alkyl substituents affects precursor activation temperatures. Density functional theory (DFT) calculations support a stepwise thermolysis mechanism and the correlation between steric bulk and activation barriers for CO2 and H2O elimination. The thermal window measured for these NHC derivatives makes them readily amenable to vapor deposition processes. The data underscore that NHCs are versatile and stable species with significant potential applications in surface modification and as next-generation SMIs.
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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 | 0.000 | 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".