{"id":"W1981244738","doi":"10.1021/om034232t","title":"Hydrogen Transfer from [MeB(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>]<sup>-</sup> to the Methyl Group of L<sub>2</sub>MMe<sup>+</sup> (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis:  A Combined Quantum Mechanics and Molecular Mechanics Investigation","year":2004,"lang":"en","type":"article","venue":"Organometallics","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Catalysis; Cationic polymerization; Hydride; Zirconium; Hydrogen; Olefin fiber; Titanium; Decomposition; Steric effects; Olefin polymerization; Polymerization; Photochemistry; Physical chemistry; Inorganic chemistry; Polymer chemistry; Stereochemistry; 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":[0.0001199041,0.0001534902,0.0001221365,0.00006655569,0.0001366921,0.0001290928,0.0002595789,0.0002759855,0.0007024368],"category_scores_gemma":[0.0001208946,0.000123811,0.000122227,0.00007544889,0.0002035199,0.0002259575,0.0001297134,0.0002410767,0.00008067216],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002735177,"about_ca_system_score_gemma":0.0001182079,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000777815,"about_ca_topic_score_gemma":0.0007864798,"domain_scores_codex":[0.9999633,0.00000504773,0.000001229294,0.000006517283,0.00001444183,0.000009553546],"domain_scores_gemma":[0.9999745,0.000008949528,0.000008361254,0.000002783946,0.000002643917,0.000002837033],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001017343,0.00002722198,0.001048138,0.0001045671,0.00001005263,0.00006924433,0.00005039631,0.009000116,0.9811103,0.003190828,0.00007798502,0.005209452],"study_design_scores_gemma":[0.00002488772,0.0001765308,0.002164358,0.000004268659,0.000007764948,0.00007952141,0.00004339499,0.05662793,0.9395702,0.0005794204,0.0007105045,0.00001115261],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9944021,0.0001499001,0.004490919,0.00004140385,0.000003056078,0.000007974109,0.00002572957,0.00002408005,0.0008548291],"genre_scores_gemma":[0.9977384,0.00008075199,0.001863807,0.000006284568,8.740178e-7,0.000006983223,0.00002232035,0.000003916008,0.0002768024],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.000777815,"threshold_uncertainty_score":0.002349913,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008876479366976537,"score_gpt":0.1870413841860012,"score_spread":0.1781649048190246,"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."}}