{"id":"W2414457540","doi":"10.1002/chir.22147","title":"Absolute Configuration and Predominant Conformations of a Chiral Crown Ether‐Based Colorimetric Sensor: A Vibrational Circular Dichroism Spectroscopy and DFT Study of Chiral Recognition","year":2013,"lang":"en","type":"article","venue":"Chirality","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"University of Alberta","keywords":"Chemistry; Vibrational circular dichroism; Chirality (physics); Circular dichroism; Absolute configuration; Diastereomer; Crown ether; Moiety; Spectroscopy; Stereochemistry; Axial chirality; Crystallography; Optical rotation; Cotton effect; Computational chemistry; Enantioselective synthesis; Organic chemistry; Chiral symmetry","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":[0.0001476736,0.0002593911,0.0002219198,0.0002166046,0.0001701462,0.0003094869,0.0003098471,0.0002116618,0.0007980487],"category_scores_gemma":[0.0002434742,0.000109685,0.0001366835,0.0001366897,0.0003164179,0.0002411001,0.0001374659,0.0002486188,0.0001506863],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002098701,"about_ca_system_score_gemma":0.0001693258,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000615115,"about_ca_topic_score_gemma":0.0008029282,"domain_scores_codex":[0.9999248,0.000008663398,0.000002802056,0.00001568327,0.00003485345,0.00001316234],"domain_scores_gemma":[0.9999392,0.0000188741,0.00001192898,0.000007574381,0.00001353322,0.000008782466],"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":[0.00009378113,0.00003645559,0.001021819,0.00008623036,0.00001102887,0.0001029828,0.00004526797,0.003294732,0.9888124,0.001211383,0.00009824027,0.005185507],"study_design_scores_gemma":[0.00001086976,0.0002225478,0.002874394,0.000007437486,0.0000225324,0.0001657618,0.00007329532,0.06349783,0.9316008,0.0002940114,0.001204159,0.00002632546],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9936748,0.0005572678,0.003909992,0.00004539445,0.00001259317,0.000008761719,0.00006971505,0.0000302344,0.00169135],"genre_scores_gemma":[0.9970846,0.0002382742,0.002377972,0.00001243302,0.000002644343,0.000003532979,0.00007296397,0.000005122894,0.0002025604],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007980487,"threshold_uncertainty_score":0.002669752,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0169743796968992,"score_gpt":0.2534898258858856,"score_spread":0.2365154461889865,"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."}}