{"id":"W4282841572","doi":"10.1021/jacs.2c04179","title":"Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages","year":2022,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":34,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Lawrence Berkeley National Laboratory; Basic Energy Sciences; Army Research Office; Division of Chemistry; Natural Sciences and Engineering Research Council of Canada; U.S. Department of Energy; Office of Science; National Institutes of Health; National Science Foundation","keywords":"Chemistry; Carbocation; Substrate (aquarium); Supramolecular chemistry; Quantum chemical; Cage; Computational chemistry; Stereochemistry; Gallium; Molecule; Acceleration; Cage effect; Photochemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003281472,0.00009748092,0.0002377175,0.00001613098,0.00008509515,0.00001417984,0.000371466,0.00003248245,0.00004793147],"category_scores_gemma":[0.000181906,0.00008372484,0.0003740358,0.0003461805,0.0001334473,0.00004310614,0.0001046818,0.0002528357,6.873987e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002052747,"about_ca_system_score_gemma":0.00008969906,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004130441,"about_ca_topic_score_gemma":4.338204e-7,"domain_scores_codex":[0.9990078,0.00006128486,0.0004067278,0.0001215008,0.0002662706,0.0001364808],"domain_scores_gemma":[0.9987638,0.0001393426,0.0007881025,0.0001827743,0.0000928858,0.00003311716],"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":[0.00008756179,0.0001049169,0.001748666,0.00004521653,0.00005349847,3.696607e-7,0.0003700398,0.001838142,0.9946727,0.000009648482,0.0003429391,0.0007263414],"study_design_scores_gemma":[0.0005396346,0.00003205897,0.0002289782,0.00001759411,0.00005265458,0.00001933819,0.001401618,0.002932362,0.9934828,0.0002853545,0.0009165513,0.00009110072],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969546,0.0001105597,0.002299675,0.0004716768,0.00003582297,0.00005503361,0.000008182445,0.000006150227,0.00005831889],"genre_scores_gemma":[0.9986517,0.0000153374,0.0009477077,0.0002129963,0.00008063159,0.00001607163,0.00001471694,0.00001543207,0.0000453496],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001697177,"threshold_uncertainty_score":0.34142,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01111975854461403,"score_gpt":0.2487068871220094,"score_spread":0.2375871285773954,"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."}}