{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":["metaepi_narrow"],"category_scores_codex":[0.001605627,0.001854447,0.002380424,0.001315076,0.0006240376,0.0004134623,0.00150011,0.001198868,0.000153085],"category_scores_gemma":[0.001056612,0.001884039,0.0009789927,0.00507453,0.0002466593,0.001086376,0.0006041121,0.001184205,0.0001723851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009416931,"about_ca_system_score_gemma":0.0007019794,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004214053,"about_ca_topic_score_gemma":0.0005514229,"domain_scores_codex":[0.9900922,0.0006242659,0.0028957,0.002611763,0.002205409,0.001570616],"domain_scores_gemma":[0.994433,0.0006220271,0.00105459,0.00250685,0.000490326,0.0008932108],"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":[0.0002715516,0.00098387,0.00005378334,0.000285829,0.001384351,0.00004846887,0.004253517,0.005680223,0.9645086,0.007412417,0.000008307064,0.0151091],"study_design_scores_gemma":[0.002566184,0.000314485,0.0001475206,0.0003657306,0.001563496,0.00004024516,0.00192897,0.02170967,0.9565549,0.01281973,0.0001530996,0.001835998],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9664057,0.001087366,0.02866699,0.001205705,0.0001159839,0.001403234,0.0007233381,0.0003427936,0.0000488314],"genre_scores_gemma":[0.9930752,0.001134806,0.0003259631,0.000812225,0.0002361195,0.0003981562,0.003480185,0.0005316258,0.000005715231],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02834102,"threshold_uncertainty_score":0.99942,"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."}}