{"id":"W4400682094","doi":"10.1021/acs.organomet.4c00224","title":"Mechanisms and Site Selectivity of (Het)Ar–X Oxidative Addition to Pd(0) Are Controlled by Frontier Molecular Orbital Symmetry","year":2024,"lang":"en","type":"article","venue":"Organometallics","topic":"Catalytic C–H Functionalization Methods","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; Research Corporation for Science Advancement","keywords":"Chemistry; Selectivity; Symmetry (geometry); Molecular orbital; Oxidative phosphorylation; Oxidative addition; Stereochemistry; Crystallography; Computational chemistry; Molecule; Catalysis; 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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003556381,0.0002535538,0.000517993,0.0001882147,0.00006202401,0.0000942187,0.0001127839,0.0001713197,0.004242848],"category_scores_gemma":[0.0006871459,0.0002544158,0.0001407348,0.0007203343,0.00005927724,0.000180119,0.0001083304,0.0001949784,0.00005881401],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001502916,"about_ca_system_score_gemma":0.00007732889,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002216422,"about_ca_topic_score_gemma":0.000007414885,"domain_scores_codex":[0.9984221,0.00006220632,0.000380482,0.0005147504,0.0004019062,0.00021852],"domain_scores_gemma":[0.9989207,0.0002977582,0.0001537526,0.0002868441,0.0001910954,0.0001498211],"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":[0.0001238804,0.0001113198,0.0001263757,0.0001938814,0.0003560745,0.00001600334,0.0001553051,0.00001919618,0.9884875,0.005288898,0.003956821,0.001164676],"study_design_scores_gemma":[0.001802769,0.00008009324,0.000239798,0.0001192604,0.0004184716,0.000041729,0.0002842038,0.002719156,0.9768894,0.005024355,0.01188251,0.0004982626],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5981209,0.001165414,0.3950735,0.000328282,0.0002408502,0.0003267931,0.001291378,0.0001724731,0.003280405],"genre_scores_gemma":[0.9818797,0.00002816984,0.01109692,0.0001627366,0.00007450601,0.00007158863,0.0007603852,0.00008211591,0.005843933],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3839766,"threshold_uncertainty_score":0.9999908,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006742510209482553,"score_gpt":0.2380750163044047,"score_spread":0.2313325060949221,"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."}}