{"id":"W2775764061","doi":"10.1039/c7sc04709f","title":"Exploring the mechanism of the Pd-catalyzed spirocyclization reaction: a combined DFT and experimental study","year":2017,"lang":"en","type":"article","venue":"Chemical Science","topic":"Catalytic C–H Functionalization Methods","field":"Chemistry","cited_by":77,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Toronto Public Health","funders":"Natural Sciences and Engineering Research Council of Canada; Université de Genève; University of Toronto; Alphora Research","keywords":"Mechanism (biology); Catalysis; Combinatorial chemistry; Chemistry; Reaction mechanism; Computational chemistry; Organic chemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004517505,0.00008967604,0.0001026083,0.00001659803,0.0007109515,0.0001082637,0.0007061137,0.00002361174,0.00007121054],"category_scores_gemma":[0.0008719243,0.00005630652,0.00003476686,0.00016749,0.0007359868,0.0003660249,0.0005284249,0.00009524979,0.000002044194],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007999668,"about_ca_system_score_gemma":0.00004764935,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005081279,"about_ca_topic_score_gemma":0.000001947445,"domain_scores_codex":[0.9988983,0.00001195661,0.0001824718,0.0002896433,0.0004857932,0.0001318328],"domain_scores_gemma":[0.9988516,0.00008593442,0.0001882569,0.0007393565,0.0000757155,0.00005916146],"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":[0.00001698368,0.0001059246,0.001161961,0.00000642659,0.000004369415,2.143012e-7,0.0005212767,0.000001174722,0.9960791,0.001804346,0.000006639928,0.0002916154],"study_design_scores_gemma":[0.0004305598,0.000008637005,0.004932251,0.00001656606,0.00001422702,0.000006616276,0.0009795695,0.0004653592,0.9925561,0.0004548752,0.0000644746,0.00007079295],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970026,0.000009059041,0.0002042033,0.0002243974,0.0002590645,0.0001231844,0.000001758403,0.00002129507,0.002154421],"genre_scores_gemma":[0.9995725,0.000002097778,0.0001328673,0.00001783686,0.00006879681,0.00004310225,0.000001751674,0.000006322455,0.0001547952],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003770291,"threshold_uncertainty_score":0.5468135,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0929134856167985,"score_gpt":0.330277943821453,"score_spread":0.2373644582046545,"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."}}