{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003355831,0.0005274037,0.0002775947,0.0004749516,0.0004487938,0.0006223826,0.0008578603,0.0009452385,0.00511783],"category_scores_gemma":[0.0003606036,0.0002715403,0.0003137678,0.000174423,0.001131256,0.001852449,0.0005998085,0.000915421,0.001167367],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002632833,"about_ca_system_score_gemma":0.0003215953,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002614442,"about_ca_topic_score_gemma":0.0003149441,"domain_scores_codex":[0.9998525,0.0000176579,0.000005867218,0.00004449555,0.00003623215,0.0000431848],"domain_scores_gemma":[0.9998711,0.00002259339,0.00003879604,0.00002682312,0.00001695839,0.00002371651],"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":[0.0003762615,0.0001153107,0.002820812,0.0003010913,0.00004784545,0.002382381,0.0003689663,0.02388061,0.5952533,0.3507051,0.0007418379,0.02300659],"study_design_scores_gemma":[0.0001253163,0.002763028,0.005435679,0.0000665951,0.00006937778,0.003918411,0.0007476425,0.1538785,0.3531273,0.4622002,0.01746288,0.0002050292],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8492013,0.002330309,0.1190393,0.001103663,0.0002018653,0.0001147771,0.0002469901,0.0004404026,0.02732136],"genre_scores_gemma":[0.9897091,0.0005545787,0.006175849,0.0001281741,0.00002297573,0.0000364213,0.00006438083,0.00002278935,0.003285651],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00511783,"threshold_uncertainty_score":0.01712084,"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."}}