High-resolution electron spectroscopy and molecular structures of Cu–(2,2′-bipyridine) and Cu-(4,4′-bipyridine)
Bibliographic record
Abstract
Copper complexes of 2,2′-bipyridine (22BIPY) and 4,4′-bipyridine (44BIPY) were prepared in a laser-vaporization supersonic molecular beam source and identified by laser photoionization time-of-flight mass spectrometry. Electronic spectra and molecular structures were studied with pulsed-field ionization zero electron kinetic energy (ZEKE) electron spectroscopy, density functional theory (DFT) and second-order Møller–Plesset perturbation (MP2) calculations, and spectral simulations. Adiabatic ionization energies and metal–ligand and ligand-based vibrational frequencies of Cu–22BIPY and Cu–44BIPY were measured from the ZEKE spectra. Ground electronic states and molecular structures of the two complexes were determined by comparing the spectroscopic measurements with the theoretical calculations. The ground state of Cu–22BIPY ( 2 B1, C2v) has a planar bidentate structure with Cu binding to two nitrogen atoms and two pyridine molecules in the cis configuration. The ground state of Cu–44BIPY ( 2 A, C2) has a monodentate structure with Cu binding to one nitrogen and two pyridines in a twisted configuration. The ionization energy of Cu–22BIPY is considerably lower and its bond energy is much higher than that of Cu–44BIPY. The different ionization and dissociation energies are attributed to the distinct metal binding modes of the two complexes. It has been found that the DFT calculations yield the correct structures for the Cu–22BIPY complex, whereas the MP2 calculations produce the best structures for the Cu–44BIPY complex.
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 | 0.001 |
| Science and technology studies | 0.001 | 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".