{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001089088,0.0002242923,0.0001612014,0.0001286957,0.0002564163,0.0001528581,0.0003684013,0.0002589436,0.002478949],"category_scores_gemma":[0.0002686987,0.0001596579,0.0001120336,0.00009734089,0.0003610722,0.000227485,0.0002335779,0.0003949192,0.0001304185],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002660116,"about_ca_system_score_gemma":0.00009601768,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007259041,"about_ca_topic_score_gemma":0.001865827,"domain_scores_codex":[0.9999417,0.00001010096,0.000001866696,0.00001178508,0.00001915157,0.00001534583],"domain_scores_gemma":[0.9998841,0.00006554948,0.00001685564,0.00001116548,0.00001124504,0.00001118576],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001056376,0.0001323382,0.002790234,0.0006264026,0.00009382261,0.0005568625,0.0003208013,0.01782282,0.9481477,0.006581094,0.0004699587,0.02140161],"study_design_scores_gemma":[0.00005890498,0.001002122,0.01842263,0.00002927091,0.00007264318,0.0005159568,0.0003755441,0.05725577,0.9182653,0.0017513,0.002203658,0.00004681531],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976405,0.0002662927,0.0004769767,0.0000194922,0.000007360057,0.000002418757,0.00001897003,0.00000941082,0.001558683],"genre_scores_gemma":[0.9992502,0.0001572044,0.0002504319,0.00001087066,0.000001316944,0.00000334364,0.00002686889,0.000005300217,0.000294297],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002478949,"threshold_uncertainty_score":0.008292913,"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."}}