{"id":"W2992558916","doi":"10.1002/slct.201903699","title":"Understanding the Mechanism of Nitrobenzene Nitration with Nitronium Ion: A Molecular Electron Density Theory Study","year":2019,"lang":"en","type":"article","venue":"ChemistrySelect","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Nitrobenzene; Nitration; Chemistry; Electrophile; Nucleophile; Density functional theory; Photochemistry; Electrophilic aromatic substitution; Computational chemistry; Reaction mechanism; Ion; Nitro compound; Medicinal chemistry; Nitro; Organic chemistry; Catalysis; Alkyl","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0003110571,0.0004755251,0.0006722557,0.0005255651,0.0006352448,0.0004056956,0.00108676,0.0007881577,0.002943798],"category_scores_gemma":[0.0002945668,0.0002194452,0.0004976326,0.0003266114,0.0004818286,0.0006214328,0.0004469998,0.0005780661,0.0002371661],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004601866,"about_ca_system_score_gemma":0.0007901129,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004331156,"about_ca_topic_score_gemma":0.004658229,"domain_scores_codex":[0.999896,0.00002223524,0.000002957721,0.000007180154,0.00003317503,0.00003835799],"domain_scores_gemma":[0.999892,0.00004787177,0.00001238015,0.0000125565,0.00002212545,0.00001301871],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003227483,0.0004774057,0.004980121,0.001225692,0.000149003,0.001179237,0.0003255596,0.7899354,0.04588271,0.1424103,0.001040322,0.01207148],"study_design_scores_gemma":[0.00003521206,0.00009261751,0.001187095,0.00003394413,0.00002312803,0.00005909166,0.0001023115,0.9881008,0.002578498,0.007382683,0.0003905789,0.00001408674],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9436761,0.002199328,0.03599853,0.0006295515,0.00008014061,0.00008684037,0.0003222529,0.0001017751,0.01690549],"genre_scores_gemma":[0.9932893,0.0009677867,0.004692556,0.00005099126,0.00001505692,0.00006006807,0.0001320951,0.00001197107,0.0007801622],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004331156,"threshold_uncertainty_score":0.009847939,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01185759632325579,"score_gpt":0.2085435086142603,"score_spread":0.1966859122910045,"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."}}