{"id":"W2114612929","doi":"10.1139/v04-002","title":"Diastereoselectivity in intramolecular ene cyclisation A theoretical study","year":2004,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Cyclization and Aryne Chemistry","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Pericyclic reaction; Ene reaction; Chemistry; Intramolecular force; Transition state; Dihedral angle; Ab initio; Computational chemistry; Ab initio quantum chemistry methods; Transition state theory; Molecule; Stereochemistry; Organic chemistry; Reaction rate constant; Catalysis; Hydrogen bond; Kinetics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003073839,0.0004474049,0.0003093017,0.0003845078,0.0003085263,0.0003530372,0.0003898842,0.0002841428,0.003590677],"category_scores_gemma":[0.000547257,0.0001425558,0.0003183038,0.0002581501,0.0003931732,0.0003428923,0.0001806181,0.000350724,0.0002726044],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005164677,"about_ca_system_score_gemma":0.0003132495,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002076645,"about_ca_topic_score_gemma":0.002582438,"domain_scores_codex":[0.9999112,0.00001798266,0.000003532724,0.00001441042,0.00002736299,0.00002546889],"domain_scores_gemma":[0.9998301,0.0001078241,0.00001214709,0.0000197391,0.00002142365,0.000008704365],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0006646978,0.0002443312,0.003138265,0.0007244941,0.00005777613,0.0009573059,0.0002223747,0.7434455,0.1238587,0.09639039,0.0006340314,0.02966215],"study_design_scores_gemma":[0.0000761565,0.0005400801,0.001447552,0.00002768267,0.00003872121,0.000143024,0.00007646601,0.9100184,0.08015319,0.006370604,0.001078162,0.00002990591],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9612594,0.0006482949,0.01383584,0.00010485,0.00002003577,0.0000401541,0.0002417823,0.0001104723,0.02373918],"genre_scores_gemma":[0.9978611,0.0002122079,0.001266653,0.000007494999,0.000002780904,0.00001427101,0.00005588601,0.000007365174,0.0005722928],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003590677,"threshold_uncertainty_score":0.012012,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005350823940220177,"score_gpt":0.2092823163753623,"score_spread":0.2039314924351422,"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."}}