{"id":"W3124194697","doi":"10.20944/preprints202009.0147.v1","title":"Understanding the Origin of the Regioselectivity in Non-polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory","year":2020,"lang":"en","type":"preprint","venue":"Preprints.org","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Agencia Estatal de Investigación; European Commission","keywords":"Regioselectivity; Cycloaddition; Density functional theory; Atom (system on chip); Chemistry; Polar; Reagent; Electron localization function; Electron density; Electron; Computational chemistry; Physics; Physical chemistry; Organic chemistry; Catalysis","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","research_integrity","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0008194251,0.0005353265,0.0005105095,0.00004823546,0.0005610856,0.00004887386,0.001520763,0.0005672171,0.001357433],"category_scores_gemma":[0.001260635,0.000374226,0.0005460857,0.0006557042,0.0005635193,0.0001442124,0.00148383,0.004130224,0.00008075896],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001710952,"about_ca_system_score_gemma":0.0005436018,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007763561,"about_ca_topic_score_gemma":0.0001891432,"domain_scores_codex":[0.9965262,0.0004464424,0.0007637366,0.001074766,0.0006915964,0.000497249],"domain_scores_gemma":[0.995186,0.0007922891,0.0009826828,0.00281663,0.0001399704,0.00008243755],"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":[0.00009749985,0.0002534944,0.0126429,0.0003147771,0.0004021008,0.00001272171,0.001611059,0.0008140429,0.9725316,0.01075735,0.0005435565,0.00001888952],"study_design_scores_gemma":[0.000323099,0.000004363887,0.01614853,0.0003133185,0.0002456126,0.00005200724,0.001186198,0.0001236718,0.8726295,0.1053074,0.003284672,0.0003816276],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9494874,0.00007249776,0.003611442,0.006687737,0.0003793595,0.000777596,0.0002238257,0.0002012316,0.03855887],"genre_scores_gemma":[0.9983324,0.0001561489,0.00002307034,0.0002123062,0.0002674528,0.0002227784,0.0001186044,0.00007807619,0.0005892081],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09990209,"threshold_uncertainty_score":0.999871,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09640623092029343,"score_gpt":0.3139618452549911,"score_spread":0.2175556143346977,"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."}}