{"id":"W2013872101","doi":"10.1021/om0497792","title":"C<sub>6</sub>F<sub>5</sub>-Group Transfer from [MeB(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>]<sup>-</sup> to the Metal Center of L<sub>2</sub>MMe<sup>+</sup> (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis:  A Combined Density Functional Theory and Molecular Mechanics Investigation","year":2004,"lang":"en","type":"article","venue":"Organometallics","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":38,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Aryl; Zirconium; Catalysis; Metal; Cationic polymerization; Titanium; Medicinal chemistry; Electron transfer; Steric effects; Center (category theory); Group (periodic table); Stereochemistry; Polymer chemistry; Crystallography; Physical chemistry; Inorganic chemistry; 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":[0.0001881046,0.0002792572,0.000286675,0.0001415639,0.0002855378,0.0001899346,0.000595135,0.0004627635,0.001300679],"category_scores_gemma":[0.0001860153,0.000197235,0.0003227613,0.0001290631,0.0003286836,0.0003178474,0.0002341407,0.0004227589,0.0001227598],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004168796,"about_ca_system_score_gemma":0.0002543406,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002359957,"about_ca_topic_score_gemma":0.002751382,"domain_scores_codex":[0.9999384,0.0000120894,0.000001509594,0.000006544256,0.00002039379,0.0000210215],"domain_scores_gemma":[0.9999501,0.00001826469,0.00001039454,0.000007179514,0.000007122244,0.000006933088],"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":[0.0005024071,0.0005470194,0.008757499,0.000564753,0.0001384257,0.0006677021,0.0003341868,0.4712629,0.4317209,0.05664303,0.0008819277,0.02797931],"study_design_scores_gemma":[0.00007175845,0.0002727421,0.003590316,0.00001331632,0.00002579889,0.0001201219,0.00009378212,0.8655986,0.1261548,0.003248964,0.0007705157,0.00003935902],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9867279,0.0001511342,0.01127111,0.0001073482,0.000007522979,0.00001181009,0.00003657259,0.00004313795,0.001643328],"genre_scores_gemma":[0.9960007,0.00010295,0.003340641,0.00001888422,0.000002746751,0.00001528643,0.00003819868,0.000007278723,0.000473252],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002359957,"threshold_uncertainty_score":0.004692495,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007746637147815321,"score_gpt":0.1771390079742668,"score_spread":0.1693923708264514,"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."}}