{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","research_integrity"],"consensus_categories":["metaepi_narrow"],"category_scores_codex":[0.002945238,0.003206607,0.003623404,0.002102134,0.001311977,0.0007958262,0.001902003,0.001916611,0.0002367553],"category_scores_gemma":[0.001527815,0.003283215,0.001982411,0.005871312,0.0009053039,0.002096728,0.001061576,0.00228463,0.0004492488],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001789705,"about_ca_system_score_gemma":0.001219745,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002233677,"about_ca_topic_score_gemma":0.0009126682,"domain_scores_codex":[0.9835374,0.001532925,0.004279894,0.004311461,0.003701389,0.002636958],"domain_scores_gemma":[0.990887,0.001247031,0.001765638,0.003480921,0.001100108,0.001519307],"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":[0.001252185,0.002315484,0.000497192,0.0004549563,0.003023975,0.0001116297,0.003614872,0.003745947,0.9571653,0.003905841,0.00004954025,0.02386305],"study_design_scores_gemma":[0.005454331,0.0004274345,0.00306818,0.0005284589,0.002872436,0.0001469985,0.002082175,0.003686134,0.9713449,0.007074226,0.0001903322,0.003124317],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9701161,0.001026559,0.02282248,0.001205706,0.0003914016,0.002208181,0.001508477,0.0005955051,0.0001255957],"genre_scores_gemma":[0.9862459,0.001173524,0.0002245586,0.001592126,0.0006798608,0.0006201885,0.008614193,0.0008351704,0.00001448032],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02259792,"threshold_uncertainty_score":0.9999882,"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."}}