Time-dependent density functional theory study on the electronic excited-state hydrogen bonding dynamics of BHC-nicotinamide in MeOH solution
Bibliographic record
Abstract
The density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods were performed to investigate the electronic excited-state hydrogen bonding dynamics of the hydrogenbonded complex formed by BHC-nicotinamide (BHCN) and methanol (MeOH). The ground-state geometry optimizations, electronic transition energies, corresponding oscillation strengths of the low-lying electronically excited states, and the optimized S1 excited-state geometry for the isolated BHCN and MeOH monomers, the hydrogen-bonded BHCN–MeOH dimers, and BHCN–2MeOH trimer complexes have been calculated by using the DFT and TDDFT methods, respectively. We have demonstrated that the intermolecular hydrogen bond C10=O14···H40−O39−Me is weaker than C16=O17···H46−O45−Me in the hydrogen-bonded dimers and trimer no matter whether in the ground state or the excited state. In addition, our results are consistent with the relationship between the electronic spectral shifts and excited-state hydrogen bonding dynamics: hydrogen bond strengthening can induce the relative electronic spectra redshift, whereas a blueshift will be induced. In addition, we focused our attention on the frontier molecular orbital and the results could reasonably explain the hydrogen bond strengthening or weakening mechanism.
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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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".