{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000173997,0.0003329091,0.0002978412,0.0002847991,0.0003670788,0.0008829609,0.0006104634,0.0005687545,0.005191559],"category_scores_gemma":[0.0004633947,0.0002056012,0.0003117583,0.0002666835,0.0008438496,0.002550975,0.0005112226,0.0009429695,0.0006122613],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007138409,"about_ca_system_score_gemma":0.0008483867,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002366493,"about_ca_topic_score_gemma":0.001318522,"domain_scores_codex":[0.9998949,0.000009296957,0.000005326913,0.00004357959,0.00002723225,0.00001971908],"domain_scores_gemma":[0.9999106,0.00002239659,0.00001724555,0.00001934631,0.00002167211,0.000008625066],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007778877,0.000110764,0.005018706,0.003182318,0.0001217509,0.001471182,0.000439974,0.07869291,0.3706083,0.4371242,0.004408888,0.09804309],"study_design_scores_gemma":[0.00009851852,0.0004581202,0.006670178,0.0002511134,0.0001685462,0.002419033,0.0007321801,0.2810445,0.3897199,0.2339422,0.08427265,0.0002230924],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7436097,0.0518365,0.1310723,0.004763428,0.001086161,0.0001822484,0.001597461,0.0006642577,0.065188],"genre_scores_gemma":[0.9738871,0.0104201,0.009336779,0.0001977433,0.00006267065,0.00003202595,0.0004329887,0.00003458903,0.005595982],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005191559,"threshold_uncertainty_score":0.01736754,"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."}}