{"id":"W4281815155","doi":"10.1002/aoc.6766","title":"Synthesis, structural elucidation, biological screening, and density functional theory calculations of Cu(II), Ni(II), Mn(II), and Co(II) complexes of 20 <i>Z</i>‐<i>N</i>‐((<i>Z</i>)‐2‐(6‐nitrobenzo[<i>d</i>]thiazol‐2‐ylimino)‐1,2‐diphenylethylidene)‐5‐nitrobenzo[<i>d</i>]thiazol‐2‐amine Schiff base ligand","year":2022,"lang":"en","type":"article","venue":"Applied Organometallic Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Chemistry; Density functional theory; HOMO/LUMO; Crystallography; Electron paramagnetic resonance; Square pyramidal molecular geometry; Mulliken population analysis; Schiff base; Octahedral molecular geometry; Ligand (biochemistry); Protein Data Bank (RCSB PDB); Metal; Magnetic susceptibility; Natural bond orbital; Stereochemistry; Computational chemistry; Molecule; Crystal structure; Nuclear magnetic resonance; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001218982,0.000273299,0.0003498046,0.0002301988,0.0003708189,0.0001922638,0.0005866779,0.0004136407,0.002251437],"category_scores_gemma":[0.0002077719,0.00020199,0.0002910408,0.0002160631,0.0001676612,0.0002114131,0.0001831812,0.0002968405,0.0002325908],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004695835,"about_ca_system_score_gemma":0.0004305089,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003611719,"about_ca_topic_score_gemma":0.005752663,"domain_scores_codex":[0.9999582,0.000008140636,0.00000204867,0.000005057539,0.00001572804,0.00001083204],"domain_scores_gemma":[0.9999372,0.00002533199,0.000008131333,0.000005338663,0.00001645684,0.000007596227],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0009485776,0.0006994693,0.005236632,0.002155339,0.000144725,0.001169113,0.0003525348,0.5523707,0.3542991,0.02809432,0.00658618,0.04794333],"study_design_scores_gemma":[0.00006110431,0.0004013868,0.002231181,0.0000245807,0.00004908066,0.0001097018,0.000165682,0.9404828,0.05201389,0.001473868,0.002965312,0.00002137882],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9719921,0.001217974,0.01320784,0.0003150107,0.00004161766,0.00004899597,0.0008121068,0.0001840944,0.01218017],"genre_scores_gemma":[0.9883548,0.000427548,0.009233668,0.00005042613,0.00000519558,0.00008238693,0.0006209507,0.00002432957,0.001200621],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003611719,"threshold_uncertainty_score":0.007531822,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03004073732231518,"score_gpt":0.2313381681776984,"score_spread":0.2012974308553832,"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."}}