{"id":"W4385409823","doi":"10.1002/ejic.202300446","title":"Characterization of the Ligand Field in Pseudo‐Octahedral Ni(II) Complexes of Pincer‐Type Amido Ligands: Magnetism, Redox Behavior, Electronic Absorption and High‐Frequency and ‐Field EPR Spectroscopy","year":2023,"lang":"en","type":"article","venue":"European Journal of Inorganic Chemistry","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"State of Florida; Research Manitoba; Compute Canada; Division of Materials Research; National High Magnetic Field Laboratory; National Science Foundation","keywords":"Chemistry; Ligand (biochemistry); Crystallography; Electron paramagnetic resonance; Ligand field theory; Magnetochemistry; Time-dependent density functional theory; Absorption spectroscopy; Density functional theory; Coordination complex; Pincer ligand; Metal; Computational chemistry; Pincer movement; Nuclear magnetic resonance; Crystal structure; Organic chemistry; Catalysis","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":[0.0001062794,0.0001930508,0.0001663909,0.0001344925,0.0001272641,0.0003557322,0.0004067543,0.0002181952,0.0007167981],"category_scores_gemma":[0.0003067021,0.0001271514,0.00005525295,0.00009815835,0.0002388141,0.000151165,0.0002358519,0.0002635105,0.0001356149],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001633612,"about_ca_system_score_gemma":0.00007754365,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000435954,"about_ca_topic_score_gemma":0.0005008586,"domain_scores_codex":[0.9998976,0.00002294966,0.000007296367,0.00001762707,0.00003518872,0.00001940931],"domain_scores_gemma":[0.9998826,0.00002249453,0.0000307687,0.00001224079,0.00002739573,0.00002446019],"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":[0.0001010858,0.000009308726,0.0002805216,0.00002922375,0.000004603097,0.00002738461,0.00004177757,0.00008253339,0.9986734,0.00008659875,0.00001924842,0.0006442504],"study_design_scores_gemma":[0.0000122518,0.000135007,0.001755108,0.000002738049,0.000006719877,0.00008970506,0.00006799222,0.001190365,0.9960442,0.00003317989,0.0006579726,0.000004823667],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984118,0.0001240538,0.0008075346,0.00002019689,0.000002742597,0.000006263874,0.00004621672,0.00002389745,0.0005573307],"genre_scores_gemma":[0.9991985,0.00004491768,0.0004391053,0.000008500794,9.214488e-7,0.000006985244,0.00007859359,0.000005031618,0.0002174947],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007167981,"threshold_uncertainty_score":0.002397954,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007809000701354402,"score_gpt":0.223472800589609,"score_spread":0.2156637998882546,"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."}}