{"id":"W4399765904","doi":"10.1021/jacs.4c02748","title":"Time-Resolved X-ray Emission Spectroscopy and Synthetic High-Spin Model Complexes Resolve Ambiguities in Excited-State Assignments of Transition-Metal Chromophores: A Case Study of Fe-Amido Complexes","year":2024,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"SLAC National Accelerator Laboratory; National Institute of General Medical Sciences; Biological and Environmental Research; Natural Sciences and Engineering Research Council of Canada; Office of Science; National Institutes of Health; Basic Energy Sciences; National Energy Research Scientific Computing Center; Compute Canada; U.S. Department of Energy","keywords":"Excited state; Chemistry; Ultrafast laser spectroscopy; Emission spectrum; Ground state; Ligand field theory; Chromophore; Electronic structure; Photoexcitation; Spectroscopy; Atomic physics; Population; Molecular physics; Photochemistry; Spectral line; Computational chemistry; Ion; Physics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002229678,0.0001895507,0.0002496421,0.0001107615,0.0001970591,0.0003574701,0.0003299605,0.0003905994,0.0004265928],"category_scores_gemma":[0.0003000866,0.00009899382,0.0001687782,0.0001430366,0.000242667,0.0003323067,0.0002318219,0.0006007671,0.0001152328],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003565935,"about_ca_system_score_gemma":0.00008436377,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006212543,"about_ca_topic_score_gemma":0.0008744056,"domain_scores_codex":[0.9998554,0.00002965595,0.000008325371,0.0000466361,0.00004051185,0.00001938234],"domain_scores_gemma":[0.9999173,0.00002847807,0.00001770915,0.0000143323,0.00001368614,0.000008440933],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009745208,0.00009712558,0.0004085815,0.0001119094,0.00001191918,0.0002489998,0.0001549869,0.0027496,0.9880227,0.002050965,0.000128423,0.005917474],"study_design_scores_gemma":[0.00001404768,0.0004323856,0.001229131,0.00001121706,0.00001332815,0.0003303152,0.0001171346,0.01339203,0.9803411,0.000408868,0.003699175,0.00001129334],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.988175,0.0009974485,0.008580354,0.000111364,0.000007335313,0.0000240981,0.00006902429,0.00004785675,0.00198753],"genre_scores_gemma":[0.9857042,0.0008767062,0.01169906,0.00003588303,0.0000060155,0.0000204406,0.0001137689,0.00002163655,0.001522356],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006212543,"threshold_uncertainty_score":0.002587318,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01536530683886139,"score_gpt":0.271167375721197,"score_spread":0.2558020688823356,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}