{"id":"W2089361684","doi":"10.1139/v08-078","title":"A DFT investigation into the origin of regioselectivity in palladium-catalyzed allylic amination","year":2008,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Aziridine; Phosphine; Regioselectivity; Allylic rearrangement; Nucleophile; Amination; Palladium; Medicinal chemistry; Steric effects; Isomerization; Olefin fiber; Ligand (biochemistry); Imine; Amine gas treating; Catalysis; Stereochemistry; Organic chemistry; Ring (chemistry)","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002315048,0.00008099786,0.0001503735,0.00004336343,0.00005178034,0.000007927631,0.0002030822,0.0001038537,0.00002490375],"category_scores_gemma":[0.0003838246,0.00006524737,0.0001076693,0.0001925646,0.0001720616,0.000005950961,0.000009379966,0.000122087,4.406155e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007300837,"about_ca_system_score_gemma":0.0007258892,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002101389,"about_ca_topic_score_gemma":0.006502867,"domain_scores_codex":[0.9993517,0.00003071839,0.0002748258,0.0001066918,0.0001077417,0.0001282886],"domain_scores_gemma":[0.9992893,0.00002152905,0.0002208721,0.0001532515,0.000143563,0.0001714811],"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":[0.00001079015,0.000009689277,0.02370873,0.00001502087,0.00003183994,0.00001037277,0.0002703139,0.0000254789,0.974782,0.000002139049,0.0004795317,0.0006540519],"study_design_scores_gemma":[0.0002150931,0.00001357584,0.009334913,0.00003037831,0.00001510504,0.00006444003,0.00008804508,0.00002283142,0.9876124,0.0001093445,0.00241717,0.00007672487],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984351,0.0006088304,0.00003692591,0.0005644566,0.00001577295,0.00002499958,0.000002451233,6.558731e-7,0.0003107424],"genre_scores_gemma":[0.9994551,0.000106773,0.00007719525,0.00005094692,0.0001220617,0.000001627246,0.0000163687,0.00000681405,0.000163106],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01437381,"threshold_uncertainty_score":0.3628753,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01049558205816399,"score_gpt":0.2101767155076082,"score_spread":0.1996811334494442,"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."}}