{"id":"W2498107130","doi":"10.1039/c6ob01139j","title":"Bent bonds and the antiperiplanar hypothesis – a simple model to rationalize [1,3]-sigmatropic alkyl shifts","year":2016,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval; OmegaChem (Canada); University of Fredericton; University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Alkane stereochemistry; Chemistry; Diradical; Sigmatropic reaction; Alkyl; Bent molecular geometry; Radical; Cyclooctatetraene; Stereochemistry; Molecule; Computational chemistry; Organic chemistry; Singlet state","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":[0.0001822044,0.0002976935,0.0003225958,0.00001983763,0.0002024992,0.0001100231,0.0004752399,0.0001372998,0.002675917],"category_scores_gemma":[0.0003544976,0.0001739667,0.0001199621,0.0001101796,0.0002002537,0.00006181605,0.0002354159,0.0000821166,0.0000577446],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001127513,"about_ca_system_score_gemma":0.00009789352,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001968186,"about_ca_topic_score_gemma":0.000003908706,"domain_scores_codex":[0.9984112,0.00002376378,0.0003568172,0.0004806549,0.0003683266,0.000359214],"domain_scores_gemma":[0.9986682,0.0002010721,0.0001045514,0.000782655,0.00005589359,0.0001876311],"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":[0.00009270218,0.00003787709,0.00007920981,0.00009407302,0.00009497607,0.000009029783,0.0001448994,7.428645e-7,0.9947595,0.0001162932,0.001734755,0.002835929],"study_design_scores_gemma":[0.001292285,0.00001054077,0.00004254683,0.0001108714,0.00007464898,0.00004667489,0.0001245754,0.0007034708,0.9884439,0.00226079,0.006532505,0.0003572601],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9404279,0.001412435,0.02794055,0.01311072,0.00003400961,0.0002095115,0.00008434854,0.000183769,0.01659676],"genre_scores_gemma":[0.9962083,0.00009819265,0.0007925013,0.0005801666,0.0001046259,0.00004847247,0.000009784492,0.0000554233,0.002102575],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05578036,"threshold_uncertainty_score":0.9982358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.011636353124428,"score_gpt":0.203231791171079,"score_spread":0.191595438046651,"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."}}