{"id":"W2093064943","doi":"10.1002/cplu.201300131","title":"An Unexpected Pathway for Ligand Substitution in an Aryl Halide Complex of Palladium","year":2013,"lang":"en","type":"article","venue":"ChemPlusChem","topic":"Catalytic Cross-Coupling Reactions","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"British Columbia Knowledge Development Fund; Natural Sciences and Engineering Research Council of Canada","keywords":"Ligand (biochemistry); Isomerization; Substitution (logic); Palladium; Phosphine; Chemistry; Iodide; Aryl; Aryl halide; Substitution reaction; Denticity; Halide; Combinatorial chemistry; Computer science; Stereochemistry; Crystallography; Medicinal chemistry; Organic chemistry; Crystal structure; Catalysis; Alkyl; Programming language","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":[],"consensus_categories":[],"category_scores_codex":[0.00009645517,0.0002029924,0.0003016283,0.00007488503,0.00008668174,0.00007559615,0.0002664316,0.0001924575,0.0003615853],"category_scores_gemma":[0.0001210049,0.0002193541,0.00009444237,0.0001894652,0.0001566899,0.0003312138,0.00003244022,0.0001662654,0.00002353279],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001571899,"about_ca_system_score_gemma":0.00009332386,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004796514,"about_ca_topic_score_gemma":0.0002660478,"domain_scores_codex":[0.9986823,7.321306e-7,0.0004288964,0.0003972753,0.0001632427,0.0003275639],"domain_scores_gemma":[0.9986864,0.00009979988,0.0001615836,0.0006598328,0.000233381,0.0001589583],"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":[0.00003647066,0.0002996038,0.006033575,0.0001299126,0.00001556571,0.00000234825,0.0004457665,0.00006101518,0.9923113,0.0002272068,0.0001399185,0.0002972911],"study_design_scores_gemma":[0.001124133,0.00002902727,0.008956308,0.00004487842,0.00001568164,0.00001072538,0.0004541514,0.005710237,0.9825698,0.0003676254,0.0004760804,0.0002413714],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9987635,0.00003188149,0.0001366387,0.00007514014,0.00005995819,0.0002329727,0.00008436366,0.0001353017,0.0004802421],"genre_scores_gemma":[0.9981248,0.000002480233,0.0004168682,0.0000202181,0.0001677675,0.0001405964,0.0009241863,0.00003909864,0.0001640188],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009741546,"threshold_uncertainty_score":0.8945002,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03640962076092274,"score_gpt":0.2976450260374123,"score_spread":0.2612354052764896,"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."}}