{"id":"W2254746281","doi":"10.1021/acs.joc.5b02553","title":"The Carbocation Rearrangement Mechanism, Clarified","year":2016,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":30,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation","keywords":"Carbocation; Chemistry; Protonation; Computational chemistry; Cyclopropane; Electrophile; Reaction mechanism; Kinetic isotope effect; Quantum chemical; Mechanism (biology); Ion; Stereochemistry; Photochemistry; Deuterium; Molecule; Organic chemistry; Ring (chemistry); Catalysis; Physics; Atomic 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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0007930009,0.000153167,0.0001598899,0.000008378872,0.0001778062,0.00003442745,0.0007181271,0.0001403756,0.00317136],"category_scores_gemma":[0.0005856394,0.00006772237,0.0001167314,0.00009873362,0.00008252927,0.00007270272,0.0000932661,0.0003930052,0.000038109],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003167577,"about_ca_system_score_gemma":0.0001350241,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002440717,"about_ca_topic_score_gemma":0.000001810032,"domain_scores_codex":[0.9986107,0.00002461979,0.0004839172,0.0001140112,0.000527456,0.0002392533],"domain_scores_gemma":[0.9980659,0.0004983487,0.0005532528,0.0005446087,0.000220935,0.0001168987],"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":[0.00008986123,0.00002710609,0.000005136063,0.00001745542,0.00006664774,0.000003166413,0.00007203787,2.016852e-7,0.9957121,0.0001267711,0.0008861962,0.002993348],"study_design_scores_gemma":[0.0005869116,0.00001086964,0.000005399329,0.00007218275,0.00008388393,0.0002584216,0.0004460905,0.000004867589,0.983909,0.004527283,0.009995756,0.00009935405],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9800842,0.0004106012,0.003752636,0.007431154,0.0003040959,0.00005691485,0.000005116563,0.00005286287,0.007902392],"genre_scores_gemma":[0.9935938,0.000642382,0.0000765142,0.00006805764,0.0005747338,0.000002375685,8.965957e-7,0.00003109021,0.005010189],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01350953,"threshold_uncertainty_score":0.9977399,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009253317258836057,"score_gpt":0.2149693380650662,"score_spread":0.2057160208062302,"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."}}