{"id":"W2050639829","doi":"10.1002/chem.200902501","title":"Determination of the Absolute Configuration of Pentacoordinate Chiral Phosphorus Compounds in Solution by Using Vibrational Circular Dichroism Spectroscopy and Density Functional Theory","year":2010,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China","keywords":"Vibrational circular dichroism; Conformational isomerism; Stereocenter; Absolute configuration; Chemistry; Chirality (physics); Density functional theory; Diastereomer; Circular dichroism; Spectroscopy; Crystallography; Infrared spectroscopy; Computational chemistry; Stereochemistry; Molecule; Organic chemistry; Physics; Chiral symmetry; Catalysis; Enantioselective synthesis","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001362701,0.0002530888,0.0002908089,0.0002355525,0.0001622601,0.0003344192,0.0003031661,0.0003003748,0.001071546],"category_scores_gemma":[0.0003758884,0.0001536957,0.000159424,0.0002497549,0.0002661932,0.0002911229,0.000203608,0.0004557947,0.0002456883],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001854495,"about_ca_system_score_gemma":0.0002089658,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002462335,"about_ca_topic_score_gemma":0.0002911737,"domain_scores_codex":[0.999902,0.00001364994,0.000006227201,0.00002980724,0.00003636458,0.0000119896],"domain_scores_gemma":[0.9998938,0.00004779813,0.00002198503,0.00001013213,0.00001772416,0.000008629413],"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":[0.000143641,0.00004008272,0.001212415,0.0002960577,0.00002321397,0.0001158165,0.00005143563,0.00941474,0.9695143,0.002169291,0.0002088464,0.01681022],"study_design_scores_gemma":[0.00003342037,0.0005094056,0.002382511,0.00002359427,0.000043161,0.0002467691,0.0001530127,0.09432977,0.8979189,0.002036791,0.002291989,0.00003071998],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9668628,0.001048751,0.0290465,0.00007225641,0.00002180691,0.00002301844,0.000392706,0.0001244857,0.002407615],"genre_scores_gemma":[0.9802898,0.000737266,0.01834555,0.00003816365,0.000004668892,0.00002894819,0.0003042519,0.00001406008,0.0002373139],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001071546,"threshold_uncertainty_score":0.003584683,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008825185852102622,"score_gpt":0.2218237452189891,"score_spread":0.2129985593668865,"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."}}