{"id":"W4383999419","doi":"10.1002/chem.202301510","title":"Gold(I)‐Mediated Isomerization of Spring‐loaded 1,7‐Enynes seen through the Lens of Density Functional Theory","year":2023,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Catalytic Alkyne Reactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Centre in Green Chemistry and Catalysis; Université de Sherbrooke","funders":"Fonds de recherche du Québec – Nature et technologies; Université de Sherbrooke; Natural Sciences and Engineering Research Council of Canada; Hydro-Québec; Centre in Green Chemistry and Catalysis; Compute Canada","keywords":"Cyclopropane; Isomerization; Heptane; Chemistry; Terminal (telecommunication); Enyne; Density functional theory; Stereochemistry; Medicinal chemistry; Photochemistry; Computational chemistry; Organic chemistry; Ring (chemistry); Catalysis; Computer science","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":[0.0006239217,0.0001905374,0.0002412849,0.00003483393,0.0001809162,0.00003312042,0.0003840216,0.00006138005,0.0008960632],"category_scores_gemma":[0.0007888437,0.0001533897,0.0002251208,0.0003969064,0.0003092447,0.0001576489,0.0001642167,0.0005313596,0.00009614829],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006900082,"about_ca_system_score_gemma":0.0001308731,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008863307,"about_ca_topic_score_gemma":4.44437e-7,"domain_scores_codex":[0.9984485,0.00008319477,0.0005891001,0.0002144891,0.000409884,0.0002548211],"domain_scores_gemma":[0.9981472,0.0003257494,0.0007508326,0.0004577491,0.0002396048,0.00007887343],"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":[0.00006403358,0.00006712329,0.0008841078,0.0001308327,0.0001799649,0.00003129178,0.0004226834,0.000212865,0.9959743,0.00008861373,0.001449231,0.000494967],"study_design_scores_gemma":[0.001418394,0.00002011744,0.01641927,0.0002573622,0.0002582445,0.0006494955,0.00228995,0.0006422708,0.9626018,0.0006096599,0.01446445,0.0003689945],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9764284,0.0001159251,0.0008519443,0.0003381559,0.0001361738,0.00003674295,0.00005591198,0.0001002868,0.02193645],"genre_scores_gemma":[0.995073,0.0001357723,0.00004501623,0.00002543097,0.0004803125,0.000001637588,0.00009372226,0.00004743376,0.004097736],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03337249,"threshold_uncertainty_score":0.9811264,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02755842489312173,"score_gpt":0.2229682009243204,"score_spread":0.1954097760311987,"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."}}