{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001302438,0.0008786296,0.001789213,0.0002631623,0.002589152,0.00005468448,0.0004962626,0.000341816,0.004366122],"category_scores_gemma":[0.0004309073,0.0007831419,0.0003596387,0.0007334372,0.001398735,0.0001801371,0.001882538,0.0009207315,0.000003801044],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001139273,"about_ca_system_score_gemma":0.0002648533,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001006934,"about_ca_topic_score_gemma":0.00001372966,"domain_scores_codex":[0.9950407,0.0002317779,0.001586003,0.001295638,0.001113774,0.0007321618],"domain_scores_gemma":[0.9965386,0.0007140504,0.0009270435,0.001014997,0.0003397698,0.0004655717],"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":[0.001396947,0.0005412282,0.005215773,0.0005087288,0.0006461245,0.000007887109,0.0006306261,0.00006490961,0.9866577,0.00220731,0.001053209,0.001069604],"study_design_scores_gemma":[0.002587084,0.0005566638,0.02150236,0.0001207912,0.0009169445,0.0004148415,0.000979907,0.0002606984,0.963486,0.002142973,0.006119391,0.0009123992],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9924048,0.002937448,0.0003920951,0.0007345205,0.0001012619,0.0008257511,0.000915206,0.0001566667,0.001532308],"genre_scores_gemma":[0.992144,0.0002400327,0.003976174,0.0005521933,0.0002432558,0.0001724514,0.001221391,0.0001102612,0.001340243],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02317171,"threshold_uncertainty_score":0.9994619,"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."}}