{"id":"W4200502563","doi":"10.1021/acs.joc.1c02138","title":"Donor–Acceptor Boron-Ketoiminate Complexes with Pendent <i>N</i>-Heterocyclic Arms: Switched-on Luminescence through <i>N</i>-Heterocycle Methylation","year":2021,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Luminescence and Fluorescent Materials","field":"Materials Science","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation; University of Manitoba","keywords":"Chemistry; Time-dependent density functional theory; Luminescence; Intramolecular force; Density functional theory; Crystallography; Spectroscopy; Acceptor; Photochemistry; Boron; Ligand (biochemistry); Hydrogen bond; Nuclear magnetic resonance spectroscopy; Stereochemistry; Computational chemistry; Molecule; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0006367879,0.0003673926,0.000563635,0.00002482057,0.0002304411,0.0001987602,0.000855357,0.0001228167,0.003117204],"category_scores_gemma":[0.0001451033,0.0002315362,0.0001336144,0.0002110289,0.0002265322,0.0005377924,0.0001796137,0.0003365306,0.0001099734],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000166011,"about_ca_system_score_gemma":0.0001659219,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001545367,"about_ca_topic_score_gemma":0.00001002131,"domain_scores_codex":[0.9973425,0.0001793155,0.0008364619,0.0003443164,0.00082572,0.0004716919],"domain_scores_gemma":[0.997716,0.0001939396,0.0009022552,0.0006626714,0.000378823,0.0001463614],"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":[0.000391086,0.000196563,0.0004317794,0.0001272127,0.00004050964,0.00007339633,0.001169094,0.00002861102,0.99673,0.000003020263,0.0007208911,0.0000877941],"study_design_scores_gemma":[0.001066496,0.0001364895,0.0008477095,0.0002439263,0.0001470155,0.001013992,0.001183713,0.000006441957,0.9943222,0.000106343,0.0006280273,0.0002976377],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9963778,0.0004579231,0.0009740259,0.001144887,0.0005156624,0.0001330357,0.00001745237,0.00004352259,0.0003357488],"genre_scores_gemma":[0.9973415,0.0003146421,0.0009988541,0.0004013958,0.0006388005,0.000003860393,0.00001184178,0.00004862138,0.0002405475],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00300723,"threshold_uncertainty_score":0.9977941,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01451648712679283,"score_gpt":0.2426212493125475,"score_spread":0.2281047621857547,"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."}}