{"id":"W2746722197","doi":"10.1002/slct.201701243","title":"Synthesis, Conformational Properties and DFT Computational Studies of Polymethyl‐Substituted [3.3]Metacyclophanes","year":2017,"lang":"en","type":"article","venue":"ChemistrySelect","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Engineering and Physical Sciences Research Council","keywords":"Chemistry; Conformational isomerism; Formylation; Density functional theory; Electrophile; Nitro; Computational chemistry; Stereochemistry; Crystallography; Molecule; Organic chemistry","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":[0.0002633425,0.0006828471,0.001046946,0.0004128591,0.0005426997,0.0005220663,0.001012667,0.000860325,0.0044292],"category_scores_gemma":[0.0005069407,0.000318849,0.0006452177,0.0005243234,0.0003727256,0.0005798916,0.0003242123,0.001063144,0.0004266475],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008113072,"about_ca_system_score_gemma":0.000675731,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007735293,"about_ca_topic_score_gemma":0.01000215,"domain_scores_codex":[0.9999105,0.00001486061,0.000003740326,0.00001627965,0.0000172043,0.00003748266],"domain_scores_gemma":[0.9997522,0.0001240946,0.00002489956,0.00002144637,0.00004433133,0.00003294805],"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":[0.0006329769,0.0004807569,0.00344708,0.001018193,0.0001382528,0.001141667,0.0001020795,0.9433511,0.02244933,0.01274564,0.003935111,0.01055783],"study_design_scores_gemma":[0.00009963839,0.0003321102,0.001053109,0.00002518832,0.00004187232,0.00005181303,0.0001167754,0.9919961,0.00339113,0.001329647,0.001543729,0.0000189282],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9830777,0.001377479,0.002624083,0.0002816993,0.00005662469,0.00003921425,0.001258652,0.0001136026,0.01117096],"genre_scores_gemma":[0.9907807,0.0006691471,0.005474159,0.0001104117,0.0000183204,0.00007741414,0.001390348,0.00005817775,0.001421515],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007735293,"threshold_uncertainty_score":0.0153805,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07654915339769885,"score_gpt":0.28268151152174,"score_spread":0.2061323581240411,"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."}}