{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001181488,0.0003888512,0.0002259496,0.00009501351,0.00009285549,0.0003107536,0.00040508,0.0002396519,0.0009514486],"category_scores_gemma":[0.0001104276,0.0001404472,0.00008911295,0.0001155632,0.0001649641,0.0001932226,0.000225917,0.0002417732,0.0003544252],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004154223,"about_ca_system_score_gemma":0.0001074354,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006350336,"about_ca_topic_score_gemma":0.001246509,"domain_scores_codex":[0.9999067,0.00001366096,0.000006534227,0.00002382999,0.00002037755,0.00002888469],"domain_scores_gemma":[0.9999548,0.00000548191,0.00001625437,0.000004264742,0.000006290593,0.00001294491],"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":[0.0002700014,0.00003181508,0.0001105833,0.0001056144,0.00001256149,0.00004878063,0.00004092062,0.0002959456,0.9959853,0.000455521,0.0001478142,0.002495009],"study_design_scores_gemma":[0.00002635595,0.0003716922,0.0006091004,0.000005177948,0.00001399631,0.00009333672,0.00001607845,0.00101611,0.9951566,0.00003940241,0.002640119,0.00001202053],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913194,0.0006506167,0.002804721,0.00003784626,0.00001653163,0.00002305448,0.0001246822,0.0001253392,0.004897733],"genre_scores_gemma":[0.9965008,0.0003102399,0.001510821,0.00002348645,0.000003562692,0.0000162531,0.0001095001,0.00001929039,0.001505975],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009514486,"threshold_uncertainty_score":0.003182888,"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."}}