{"id":"W2080115611","doi":"10.1021/ja000441i","title":"Using Incoming Nucleophile Primary Hydrogen−Deuterium Kinetic Isotope Effects To Model the S<sub>N</sub>2 Transition State","year":2000,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"Laurentian University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Substituent; Kinetic isotope effect; Nucleophile; Deuterium; Leaving group; Medicinal chemistry; SN2 reaction; Transition state; Hydrogen bond; Photochemistry; Organic chemistry; Molecule; 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":[0.0002409889,0.0006184333,0.0002352627,0.0001313526,0.0001466286,0.0003897127,0.000509441,0.0002469794,0.002273005],"category_scores_gemma":[0.0003460972,0.0002534061,0.0003395408,0.0001609891,0.0004011753,0.0003407508,0.000185144,0.0005847313,0.0003866866],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001093024,"about_ca_system_score_gemma":0.0004479864,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004419557,"about_ca_topic_score_gemma":0.00486236,"domain_scores_codex":[0.999944,0.000007677309,0.000002893883,0.0000166386,0.0000159584,0.0000128917],"domain_scores_gemma":[0.9998993,0.00004462836,0.00001780989,0.00001327785,0.00001291902,0.00001220075],"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":[0.0006111808,0.00007287048,0.002844227,0.0002137322,0.0000386108,0.000228049,0.0001328484,0.0385033,0.9458227,0.005184032,0.0002115137,0.006136975],"study_design_scores_gemma":[0.00005811775,0.0004379803,0.001683732,0.000007159879,0.00003258693,0.00007345552,0.00004766514,0.08335964,0.9117398,0.0009580695,0.001578088,0.00002367367],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9755569,0.0002548395,0.01905548,0.00005330195,0.00003743743,0.00005489826,0.0003682257,0.0001811592,0.004437807],"genre_scores_gemma":[0.9924321,0.0003441645,0.004870415,0.00002293213,0.000002994713,0.00004270774,0.0003015523,0.00003859806,0.001944558],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004419557,"threshold_uncertainty_score":0.008787692,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009287688976829253,"score_gpt":0.2316388575854036,"score_spread":0.2223511686085743,"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."}}