{"id":"W2125736037","doi":"10.1002/chem.201200319","title":"A Density Functional Theory Investigation of the Cobalt‐Mediated η<sup>5</sup>‐Pentadienyl/Alkyne [5+2] Cycloaddition Reaction: Mechanistic Insight and Substituent Effects","year":2012,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Catalytic Alkyne Reactions","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"Alkyne; Chemistry; Isomerization; Olefin fiber; Substituent; Cycloaddition; Photochemistry; Cobalt; Rate-determining step; Medicinal chemistry; Density functional theory; Reaction mechanism; Alkene; Stereochemistry; Computational chemistry; Catalysis; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.000841331,0.0002840749,0.0002479562,0.00004301519,0.0004940662,0.0000650338,0.0002177023,0.0001004067,0.0006253975],"category_scores_gemma":[0.0008524783,0.0002340588,0.000160048,0.000217955,0.0003421991,0.0003189223,0.0001447202,0.0008092393,0.00005083928],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003316925,"about_ca_system_score_gemma":0.0001314431,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004101427,"about_ca_topic_score_gemma":5.039544e-7,"domain_scores_codex":[0.9981827,0.000205268,0.0005139089,0.0002709739,0.0004698406,0.0003573433],"domain_scores_gemma":[0.9980751,0.0003596723,0.0005466511,0.0004074123,0.0001930013,0.0004182002],"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":[0.0001008224,0.0001239652,0.002353152,0.0002468201,0.0001548288,0.00003178225,0.0006610911,0.00001873133,0.9944417,0.0001732166,0.0008586562,0.0008351773],"study_design_scores_gemma":[0.003018217,0.00004038018,0.06071959,0.0008429401,0.0008288232,0.01030362,0.001159156,0.0009851484,0.9109071,0.001083482,0.009372663,0.0007388627],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922706,0.0003579875,0.0005936862,0.0001042409,0.0002988866,0.0000897535,0.00004223852,0.00006484192,0.006177761],"genre_scores_gemma":[0.9978063,0.00006528237,0.00007096133,0.00006926954,0.001051975,0.000006942777,0.0001636238,0.00004526454,0.0007203816],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08353464,"threshold_uncertainty_score":0.9544641,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01169333569380674,"score_gpt":0.186695816633704,"score_spread":0.1750024809398973,"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."}}