{"id":"W2034767059","doi":"10.1016/j.comptc.2012.05.015","title":"DFT study on the intramolecular nitrone–alkene cycloaddition reaction of the N-3-alkenylnitrone","year":2012,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Indigenous and Northern Affairs Canada","keywords":"Chemistry; Cycloaddition; Alkene; Nitrone; Regioselectivity; Intramolecular force; Selectivity; Bicyclic molecule; Stereochemistry; Computational chemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001465557,0.0004639407,0.0007332671,0.0003392778,0.0006671104,0.0004025215,0.0008778688,0.0005706047,0.00697418],"category_scores_gemma":[0.0002777069,0.0001721275,0.0004687982,0.0003319289,0.0003416585,0.0004040549,0.0003334084,0.0005776074,0.0003302522],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000487875,"about_ca_system_score_gemma":0.0006083452,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007525617,"about_ca_topic_score_gemma":0.009704805,"domain_scores_codex":[0.9999192,0.00001146154,0.000002048346,0.000008979835,0.00002408964,0.00003426212],"domain_scores_gemma":[0.9998552,0.00007158437,0.00001583703,0.00001239087,0.00002718223,0.00001780086],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001384636,0.0010737,0.006236461,0.001943169,0.0003715573,0.004261344,0.0004171239,0.7763912,0.06408057,0.1085142,0.008066368,0.02725973],"study_design_scores_gemma":[0.0001186595,0.0002705271,0.002598276,0.0000319334,0.00006713586,0.0001082716,0.0001454321,0.9835939,0.008855807,0.002643811,0.001540648,0.00002562468],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9516822,0.001261281,0.003929867,0.0003597362,0.0001197832,0.00003696766,0.0002724113,0.00007499839,0.04226289],"genre_scores_gemma":[0.9970071,0.0003942332,0.0005818382,0.00005047677,0.0000192672,0.00001916476,0.0001202627,0.00001152491,0.001796218],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007525617,"threshold_uncertainty_score":0.02333099,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006569623418724295,"score_gpt":0.2134315890919202,"score_spread":0.2068619656731959,"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."}}