{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002249776,0.0004253348,0.0005283674,0.000324987,0.0001299644,0.0002370747,0.0003139056,0.0005187675,0.0001630178],"category_scores_gemma":[0.0002353785,0.0005115626,0.0001007981,0.0004438131,0.00009680882,0.0001610725,0.0004452257,0.000650942,0.00005089099],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005278635,"about_ca_system_score_gemma":0.0001245141,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003355982,"about_ca_topic_score_gemma":0.005780645,"domain_scores_codex":[0.9977127,0.000006952852,0.0005090113,0.001068863,0.0002842908,0.000418125],"domain_scores_gemma":[0.9984213,0.000157069,0.0002498022,0.0008104935,0.000166045,0.000195299],"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":[0.00006786096,0.0001346309,0.008335589,0.000477938,0.00008570895,0.00000864181,0.002969503,0.001559245,0.9853111,0.00002297867,0.0004307228,0.000596097],"study_design_scores_gemma":[0.001306623,0.00005930892,0.02692259,0.0007962358,0.0001728025,0.0000188555,0.001898482,0.01224664,0.9502358,0.002472966,0.00259543,0.001274238],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977201,0.00009733804,0.0003367939,0.0004600763,0.0001952083,0.0004124575,0.00007694918,0.000293268,0.0004078592],"genre_scores_gemma":[0.9957645,0.0001103092,0.000436707,0.00008377748,0.0002316291,0.0002180731,0.001431011,0.0001162406,0.001607762],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03507525,"threshold_uncertainty_score":0.9997336,"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."}}