{"id":"W3081946502","doi":"10.1002/ejoc.202000745","title":"Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions within the Molecular Electron Density Theory","year":2020,"lang":"en","type":"article","venue":"European Journal of Organic Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":73,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"H2020 European Research Council; Secretaría de Estado de Investigación, Desarrollo e Innovación","keywords":"Cycloaddition; Reactivity (psychology); Chemistry; Dimethyl acetylenedicarboxylate; Electrophile; Nucleophile; Medicinal chemistry; Stereochemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002248171,0.0003624114,0.0003031311,0.0003021827,0.0002735007,0.0002854107,0.0004117415,0.0003397553,0.001752526],"category_scores_gemma":[0.0002863958,0.0001354986,0.0002940331,0.0002700198,0.0004229481,0.0004976959,0.0003104714,0.0004673492,0.0001170554],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002450536,"about_ca_system_score_gemma":0.0003277583,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006474266,"about_ca_topic_score_gemma":0.001013691,"domain_scores_codex":[0.9999266,0.00001682302,0.000002421975,0.000007938404,0.00002401788,0.00002230775],"domain_scores_gemma":[0.9999182,0.00004066481,0.00001219757,0.000012475,0.000009557854,0.000006932954],"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":[0.0005682132,0.0003139823,0.005636927,0.001269148,0.0001372186,0.001767859,0.0005315573,0.4276252,0.314218,0.2152872,0.001008397,0.03163638],"study_design_scores_gemma":[0.00003903562,0.0004091181,0.003201898,0.00004795697,0.00005174552,0.0002757134,0.000192747,0.9098328,0.06101904,0.02300526,0.001869129,0.00005556813],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9670719,0.0008300975,0.02147505,0.0001053101,0.00003508285,0.00003030729,0.00009977936,0.00005709354,0.01029547],"genre_scores_gemma":[0.9962374,0.0004084206,0.002940926,0.00001194786,0.000004766667,0.00002280187,0.00004926748,0.000008003048,0.0003165407],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001752526,"threshold_uncertainty_score":0.005862772,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00938505447091053,"score_gpt":0.212049533950291,"score_spread":0.2026644794793805,"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."}}