{"id":"W2060064812","doi":"10.1139/v09-051","title":"A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine–phosphinite ligands","year":2009,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Asymmetric Hydrogenation and Catalysis","field":"Chemistry","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Phosphinite; Chemistry; Rhodium; Catalysis; Ligand (biochemistry); Denticity; Phosphine; Density functional theory; Computational chemistry; Organic chemistry; Metal","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004995546,0.0007172857,0.001033468,0.0005031169,0.0005271974,0.0003388794,0.001139594,0.0007286497,0.004073106],"category_scores_gemma":[0.001265134,0.0002649061,0.000492146,0.0004386443,0.0003382288,0.0003071568,0.0003279139,0.000627665,0.0003589001],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006991236,"about_ca_system_score_gemma":0.0006306842,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007200813,"about_ca_topic_score_gemma":0.00671531,"domain_scores_codex":[0.9998322,0.00005592696,0.000007906588,0.000009417338,0.00005352802,0.00004106665],"domain_scores_gemma":[0.9991046,0.0006357199,0.00005429819,0.00005893227,0.0001120586,0.00003432044],"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":[0.0008172964,0.0002300825,0.002449282,0.0008264472,0.0001591014,0.0008588136,0.0001542575,0.9264898,0.02606154,0.02272817,0.002795535,0.01642965],"study_design_scores_gemma":[0.00006774145,0.0001686849,0.000891398,0.00001800726,0.00003699422,0.00003133655,0.0000547913,0.9880465,0.00922001,0.001128889,0.0003226775,0.0000128416],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.970449,0.0005376828,0.01371119,0.000490681,0.00004848726,0.00004289756,0.0005192031,0.0002221547,0.01397877],"genre_scores_gemma":[0.9957381,0.000212207,0.002972404,0.00006204638,0.00001123187,0.00005744156,0.0002143367,0.00003039017,0.0007017102],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007200813,"threshold_uncertainty_score":0.01431781,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003935944196587111,"score_gpt":0.2020036484681763,"score_spread":0.1980677042715892,"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."}}