Noble Gas−Metal Chemical Bonds. Microwave Spectra, Geometries, and Nuclear Quadrupole Coupling Constants of Ar−AuCl and Kr−AuCl
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Bibliographic record
Abstract
The pure rotational spectra of Ar−AuCl and Kr−AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes have been found to be linear and are relatively rigid in their ground vibrational states. The noble gas−gold stretching frequencies have been estimated to be 198 and 161 cm - 1 for Ar−AuCl and Kr−AuCl, respectively. From the isotopic data obtained, r 0 structures have been calculated for both Ar−AuCl and Kr−AuCl, while a partial substitution ( r s ) structure has been obtained for Kr−AuCl. The Ar−Au distance has been found to be 2.47 Å, while the Kr−Au distance is 2.52 Å. Ab initio calculations have been performed at the MP2 level of theory on both complexes to obtain geometries, vibrational frequencies, and dissociation energies. The dissociation energies for Ar−AuCl and Kr−AuCl have been estimated to be 47 and 71 kJ mol - 1, respectively. The nuclear quadrupole coupling constant of Au has been found to change significantly on complex formation (to −259.8 MHz in Ar−AuCl, and −349.9 MHz in Kr−AuCl) from its value in the monomer unit (+9.6 MHz in AuCl), which is consistent with extensive charge rearrangement on formation of the complexes. This, in conjunction with the sizable dissociation energies, indicates that the Ar−Au and Kr−Au bonds are weakly covalent.
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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) | 0.001 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it