{"id":"W2529058607","doi":"10.1002/poc.2950","title":"Remote substituent effects on homolytic Fe‐N bond energies of <i>p</i>‐G‐C<sub>6</sub>H<sub>4</sub>NHFe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>) and <i>p</i>‐G‐C<sub>6</sub>H<sub>4</sub>(COMe)NFe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>) studied using Hartree–Fock and density functional theory methods","year":2012,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Major State Basic Research Development Program of China; Ministry of Science and Technology of the People's Republic of China","keywords":"Chemistry; Homolysis; Substituent; Delocalized electron; Density functional theory; Dissociation (chemistry); Bond-dissociation energy; Ligand (biochemistry); Metal; Crystallography; Catalysis; Stereochemistry; Computational chemistry; Radical; Medicinal chemistry; Physical chemistry; 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","metaepi_broad","sts","scholarly_communication","open_science","research_integrity","insufficient_payload"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.01079664,0.01266995,0.01524202,0.003133711,0.005650141,0.002753187,0.006332111,0.007608824,0.0001244826],"category_scores_gemma":[0.006909431,0.01324027,0.008307513,0.007433337,0.007670077,0.00613554,0.005117608,0.01638713,0.001005812],"about_ca_system_candidate":true,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.006710653,"about_ca_system_score_gemma":0.005095216,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006492378,"about_ca_topic_score_gemma":0.0001862009,"domain_scores_codex":[0.9469718,0.004583377,0.01311429,0.01085466,0.01180642,0.01266938],"domain_scores_gemma":[0.9552039,0.01028994,0.01169291,0.008413123,0.004657197,0.009742934],"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":[0.006321099,0.00896048,0.00187374,0.007261914,0.00766965,0.002702828,0.002194928,0.00266013,0.9018536,0.000256326,0.008540283,0.04970503],"study_design_scores_gemma":[0.02038038,0.001945735,0.005887789,0.007265307,0.008478435,0.00616166,0.001771339,0.005149248,0.9273861,0.00300923,0.0005720948,0.01199268],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9742172,0.009407862,0.003262099,0.001046615,0.003254841,0.004100777,0.002142202,0.001979357,0.0005890589],"genre_scores_gemma":[0.9646761,0.01378483,0.0008781214,0.001919655,0.01346298,0.0004872323,0.001379234,0.003367471,0.00004440033],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03771235,"threshold_uncertainty_score":0.999772,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01353065886727591,"score_gpt":0.253063310023745,"score_spread":0.2395326511564691,"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."}}