Theoretical insights into the electronic structure and photophysical properties of a series of tetranuclear Cu(I) complexes
Bibliographic record
Abstract
The electronic structure and photophysical properties of four tetranuclear Cu(I) complexes have been investigated by using density functional theory and time-dependent density functional theory calculations. The four complexes are tetranuclear structure with four Cu(I) centers bridged by four chlorine atoms. Complex 3 has the strongest electron injection ability due to the largest electron affinity value. The lowest lying singlet→singlet absorption of complexes 1–4 is located at 412, 395, 509, and 578 nm, respectively. The lowest energy emissions of complexes 1–4 are localized at 495, 511, 615, and 619 nm, respectively. The calculated results show that the complex 4 possibly possesses a high phosphorescence quantum efficiency. This study is useful for obtaining a further understanding of the effect of various substituents of ligands on electronic structure and photophysical properties to search for good Cu(I) complexes in organic light-emitting devices.
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 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 | 0.001 |
| 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 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".