{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005613613,0.0009938442,0.001473584,0.0005070889,0.0008292762,0.0008644958,0.001480366,0.001577567,0.00652144],"category_scores_gemma":[0.0004344913,0.0003384775,0.001073829,0.000462269,0.0005760895,0.000551986,0.0005377423,0.001169016,0.0006513219],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009332462,"about_ca_system_score_gemma":0.001215011,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008875137,"about_ca_topic_score_gemma":0.01044437,"domain_scores_codex":[0.9998131,0.00005897513,0.00000469423,0.00001480315,0.00004223304,0.00006625581],"domain_scores_gemma":[0.9996988,0.0001484341,0.00002441961,0.00002934199,0.00006132419,0.00003771951],"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":[0.000980051,0.0008617649,0.002723788,0.002129414,0.0003962595,0.001971882,0.0001945846,0.8160141,0.01994703,0.123836,0.009828609,0.02111647],"study_design_scores_gemma":[0.00006805341,0.0001242134,0.000483883,0.00002357513,0.00003377458,0.00004493986,0.00007585712,0.9938839,0.001336481,0.002813185,0.001095555,0.00001646524],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8327925,0.005778886,0.07014464,0.003024786,0.0005577356,0.0002592846,0.001837267,0.0007333428,0.08487158],"genre_scores_gemma":[0.9808668,0.001290514,0.01221875,0.0003979022,0.00008406151,0.0002155098,0.0008005508,0.00006246718,0.004063466],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008875137,"threshold_uncertainty_score":0.02181637,"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."}}