{"id":"W1980770514","doi":"10.1021/ja068090g","title":"Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions","year":2007,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":201,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; Queen's University","funders":"University of Alberta; Western Canada Research Grid","keywords":"Chemistry; Proton-coupled electron transfer; Electron transfer; Lone pair; Stacking; Proton; Chemical physics; Hydrogen atom; Computational chemistry; Molecule; Photochemistry; Organic chemistry","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":[0.0004860591,0.00103582,0.001371686,0.0004682011,0.002166266,0.001288002,0.001302799,0.001618495,0.00822241],"category_scores_gemma":[0.0007524678,0.0005391771,0.000733849,0.000580363,0.001194765,0.00279189,0.001367228,0.001126909,0.0008398828],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007257996,"about_ca_system_score_gemma":0.0008763758,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00261972,"about_ca_topic_score_gemma":0.00318115,"domain_scores_codex":[0.9997301,0.00005003006,0.00001395486,0.00004055911,0.00008328683,0.00008214069],"domain_scores_gemma":[0.9997886,0.0001116599,0.00002610542,0.00002264102,0.00002118896,0.00002982491],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0005652931,0.0006550283,0.01303846,0.002622838,0.0003158783,0.002190884,0.0008466847,0.5463583,0.03024043,0.3186457,0.007631901,0.07688857],"study_design_scores_gemma":[0.0004334445,0.0008658062,0.007363126,0.0001943761,0.0002381203,0.0006988514,0.0008793409,0.801957,0.01231963,0.1537729,0.02108246,0.0001948754],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8293415,0.009219348,0.09720156,0.001830962,0.0004509741,0.0002599463,0.0007180936,0.0005335345,0.06044399],"genre_scores_gemma":[0.9829525,0.003835191,0.009085479,0.0002351956,0.00007300168,0.0002551895,0.0004527867,0.00009238448,0.003018419],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00822241,"threshold_uncertainty_score":0.02750665,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009096427029211164,"score_gpt":0.2683117090043293,"score_spread":0.2592152819751182,"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."}}