{"id":"W2739374300","doi":"10.1021/acs.organomet.7b00323","title":"[5 + 1 + 2 + 1] vs [5 + 1 + 1 + 2] Rhodium-Catalyzed Cycloaddition Reactions of Vinylcyclopropanes with Terminal Alkynes and Carbon Monoxide: Density Functional Theory Investigations of Convergent Mechanistic Pathways and Reaction Regioselectivity","year":2017,"lang":"en","type":"article","venue":"Organometallics","topic":"Catalytic Alkyne Reactions","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University","funders":"Canada Foundation for Innovation; Atlantic Canada Opportunities Agency; St Mary's University","keywords":"Chemistry; Cycloaddition; Alkyne; Regioselectivity; Propyne; Rhodium; Phenylacetylene; Catalysis; Medicinal chemistry; Triple bond; Steric effects; Stereochemistry; Photochemistry; Double bond; 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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002991762,0.0002813094,0.0004522502,0.0001577027,0.0005178076,0.00005469524,0.000143961,0.0001789636,0.00008149874],"category_scores_gemma":[0.0006730435,0.0002719632,0.0000741459,0.0001569186,0.0008285775,0.0004035564,0.0001210992,0.0002673691,0.000001988336],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001348168,"about_ca_system_score_gemma":0.0002154235,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007644802,"about_ca_topic_score_gemma":0.0003176308,"domain_scores_codex":[0.9985122,0.00004285185,0.0004314532,0.0004716787,0.0003274593,0.000214341],"domain_scores_gemma":[0.9975752,0.0003031351,0.0008917616,0.0007656311,0.0003003283,0.0001639898],"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":[0.000227928,0.0002135504,0.008439129,0.0003177555,0.0002328613,0.000007923738,0.0002475179,0.000002574279,0.9822237,0.007067998,0.00001095935,0.001008037],"study_design_scores_gemma":[0.001369662,0.0001326013,0.2017452,0.0002424445,0.00109353,0.0009296736,0.0008962802,0.0006102119,0.7780598,0.01388,0.000458137,0.0005824981],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971017,0.00005652613,0.0006648674,0.0001390224,0.0001016605,0.0001792472,0.0001422221,0.00006623859,0.001548482],"genre_scores_gemma":[0.9984792,0.0002034409,0.0004856975,0.000005525574,0.00008955484,0.00004196233,0.000189791,0.00004009929,0.0004647523],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.204164,"threshold_uncertainty_score":0.9999732,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01995533275374801,"score_gpt":0.2128382054755209,"score_spread":0.1928828727217729,"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."}}