{"id":"W2001892637","doi":"10.1021/jo049327z","title":"A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach","year":2004,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"Laurentian University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Kinetic isotope effect; Chlorine; SN2 reaction; Leaving group; Nucleophile; Transition state; Isotopes of chlorine; Computational chemistry; Ion; Physical chemistry; Medicinal chemistry; Organic chemistry; Atomic physics; Deuterium; Catalysis","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":[0.0005726865,0.0007586891,0.0006477954,0.001587878,0.0006525886,0.001198291,0.002257324,0.001295371,0.006677861],"category_scores_gemma":[0.001352869,0.0002977296,0.0009511939,0.0006998749,0.00191319,0.001986157,0.001136356,0.001121317,0.0005179279],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001160579,"about_ca_system_score_gemma":0.0008966765,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001466227,"about_ca_topic_score_gemma":0.0008436887,"domain_scores_codex":[0.9998312,0.000038773,0.000007023277,0.00002650876,0.00007135527,0.00002511786],"domain_scores_gemma":[0.9996625,0.0001697906,0.00002869494,0.00006066978,0.00005521144,0.00002308431],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00002889917,0.00004570523,0.0002876958,0.0001499406,0.00002572722,0.0002934159,0.00008876775,0.1214565,0.008135164,0.8568458,0.0008569041,0.01178543],"study_design_scores_gemma":[0.00003311079,0.00004160734,0.0001560303,0.00001996254,0.00001504833,0.0001503583,0.00005611196,0.5066954,0.002216306,0.4861144,0.004476896,0.00002472976],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04438848,0.001477105,0.9111101,0.002099456,0.0004239805,0.0000737797,0.0001720331,0.0004866629,0.03976846],"genre_scores_gemma":[0.8626619,0.002264557,0.1234251,0.000595763,0.0003933823,0.0002647959,0.0001227444,0.0002434615,0.01002834],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006677861,"threshold_uncertainty_score":0.0223397,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004244066006183178,"score_gpt":0.209005132962107,"score_spread":0.2047610669559238,"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."}}