{"id":"W4388731690","doi":"10.26434/chemrxiv-2023-ltgjf","title":"Reversible 1,2-Methyl Migration to an N-Heterocyclic Carbene in a PCNHCP Cobalt(I) Complex Enables Stereoselective (E and Z) Allyl Ether Isomerization","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Catalytic Cross-Coupling Reactions","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Azrieli Foundation; Israel Science Foundation","keywords":"Isomerization; Cobalt; Carbene; Stereoselectivity; Chemistry; Pincer movement; Ether; Cationic polymerization; Substituent; Steric effects; Migratory insertion; Catalysis; Enol ether; Medicinal chemistry; Stereochemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008358526,0.0003052852,0.0001901838,0.000109905,0.0001821591,0.0003730176,0.0003847629,0.000268024,0.002639285],"category_scores_gemma":[0.0001766702,0.0001331049,0.00009679062,0.0001352757,0.0002457924,0.0002874783,0.0003944589,0.000374107,0.0005615893],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004225111,"about_ca_system_score_gemma":0.0002288355,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001622638,"about_ca_topic_score_gemma":0.003236792,"domain_scores_codex":[0.999878,0.000009250036,0.000005450244,0.0000341585,0.00002968704,0.00004341459],"domain_scores_gemma":[0.9999503,0.000008775144,0.00001439962,0.000009114774,0.000005965439,0.00001146916],"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":[0.0002013244,0.0000221363,0.0002590832,0.0001359117,0.00001184839,0.0002123491,0.00006096322,0.0003312492,0.9922544,0.001697833,0.0003005589,0.00451238],"study_design_scores_gemma":[0.00001177057,0.00007290711,0.0003136676,0.000003778339,0.000004931193,0.0001577198,0.0000162666,0.0004956017,0.9953902,0.00006908872,0.003458064,0.000006042192],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9676886,0.000895462,0.005739171,0.0002015077,0.00006102756,0.00004846207,0.0002968809,0.0001967484,0.02487209],"genre_scores_gemma":[0.9955141,0.0002406867,0.001294511,0.00002862858,0.000005126888,0.00001165528,0.00009728748,0.0000324721,0.002775545],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002639285,"threshold_uncertainty_score":0.008829296,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05725809263101045,"score_gpt":0.3192824931319233,"score_spread":0.2620244005009129,"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."}}