{"id":"W4394680125","doi":"10.1039/d4ob00241e","title":"On the mechanism of carboxylate elimination from carbohydrate monoester-derived radicals","year":2024,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"Radical Photochemical Reactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Leibniz-Rechenzentrum; Natural Sciences and Engineering Research Council of Canada; Ontario Ministry of Research, Innovation and Science; Leibniz-Gemeinschaft; Canada Foundation for Innovation","keywords":"Chemistry; Intramolecular force; Carboxylate; Elimination reaction; Fragmentation (computing); Diol; Transition state; Radical; Hydrogen atom; Computational chemistry; Stereochemistry; Medicinal chemistry; Organic chemistry; Catalysis; Group (periodic table)","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","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001235959,0.0003161914,0.0002782936,0.00003085668,0.00007954163,0.00008734875,0.0005104635,0.0003609396,0.004823269],"category_scores_gemma":[0.0004212577,0.000250536,0.0002359904,0.000336236,0.0001868184,0.00005149253,0.0001129267,0.0005383834,0.0001031958],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002049149,"about_ca_system_score_gemma":0.0001345281,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007536785,"about_ca_topic_score_gemma":9.321591e-7,"domain_scores_codex":[0.9981068,0.00002719897,0.0004343709,0.0005967992,0.0005109804,0.0003238703],"domain_scores_gemma":[0.9984237,0.0003876549,0.0001240274,0.0008255729,0.00005626359,0.000182783],"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":[0.00001537285,0.00007998201,5.681291e-7,0.0001374244,0.0001775332,0.00006843286,0.0000936812,3.940798e-7,0.9980225,0.0009294405,0.0001919944,0.000282704],"study_design_scores_gemma":[0.0001982996,0.0000106749,0.000002996223,0.0002621752,0.0001272342,0.00001069802,0.00006467575,0.001823319,0.9879745,0.008791344,0.0004824466,0.0002516679],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9723273,0.0006641905,0.01125349,0.001773069,0.000157472,0.0001587101,0.0001577544,0.0003143075,0.01319372],"genre_scores_gemma":[0.9989327,0.00005511005,0.00006360473,0.0001397161,0.0001462465,0.00004757814,0.0001387693,0.00008374414,0.000392589],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02660536,"threshold_uncertainty_score":0.9999947,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007105680336521962,"score_gpt":0.2180319506693532,"score_spread":0.2109262703328313,"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."}}