{"id":"W2003146037","doi":"10.1021/jp804237g","title":"Determining the Transition-State Structure for Different S<sub>N</sub>2 Reactions Using Experimental Nucleophile Carbon and Secondary α-Deuterium Kinetic Isotope Effects and Theory","year":2008,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Laurentian University; Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Kinetic isotope effect; Nucleophile; SN2 reaction; Leaving group; Deuterium; Halogen; Transition state; Computational chemistry; Nucleophilic substitution; Bromide; Crystallography; Stereochemistry; Medicinal chemistry; Inorganic chemistry; Organic chemistry; Catalysis; Atomic physics","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":[0.00007971425,0.0002193806,0.0002762607,0.0000113819,0.0002034584,0.00002812851,0.0001471269,0.00007474443,0.0000150947],"category_scores_gemma":[0.00005699083,0.0001351924,0.0001258846,0.00004215975,0.0002198021,0.00008427409,0.00005016293,0.0005017449,9.213124e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007159571,"about_ca_system_score_gemma":0.00002924113,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001706247,"about_ca_topic_score_gemma":1.198975e-7,"domain_scores_codex":[0.9991522,0.00003700319,0.0002569553,0.0001563998,0.000205267,0.0001921954],"domain_scores_gemma":[0.9987596,0.0006389879,0.0002457355,0.0001713872,0.00006209896,0.0001221457],"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":[0.0002001039,0.00008922305,0.000004025208,0.000183478,0.0000632165,0.000006029671,0.00130797,0.00004853558,0.9975761,0.000007086308,0.000007503675,0.0005067568],"study_design_scores_gemma":[0.0009885069,0.00006930075,0.0001169856,0.0001019393,0.0001446643,0.0006001529,0.0002539571,0.003914969,0.9922028,0.001435119,0.00002172683,0.0001498824],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9993474,0.0001322937,0.0002280564,0.00005080959,0.00003137204,0.00009544966,0.00002158464,0.00001387311,0.00007915186],"genre_scores_gemma":[0.9993666,0.00002581635,0.00003685464,0.00005242699,0.0004623969,0.000006314911,0.000004075015,0.00003051267,0.00001502383],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005373275,"threshold_uncertainty_score":0.5512988,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008840702814867844,"score_gpt":0.2271363034852117,"score_spread":0.2182956006703439,"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."}}