{"id":"W2308095442","doi":"10.1021/acs.jpcc.5b09737","title":"Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","year":2015,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":53,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"National Research Council Canada; Natural Sciences and Engineering Research Council of Canada; University of Ottawa","keywords":"Halogen bond; Lone pair; Chemistry; Density functional theory; Natural bond orbital; Halogen; Crystallography; Electric field gradient; Molecular orbital; Resonance (particle physics); Chemical shift; Chemical bond; Atomic orbital; Computational chemistry; Physical chemistry; Molecule; Atomic physics; Organic chemistry; Electron; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002367697,0.0001478138,0.0002294852,0.00001620126,0.00009707409,0.00001390497,0.0001115839,0.00007256724,0.0000168917],"category_scores_gemma":[0.0001345502,0.0001131477,0.0000502193,0.00009898998,0.0002104607,0.000141964,0.00007512001,0.0003526123,7.276282e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005292908,"about_ca_system_score_gemma":0.00003193802,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001873694,"about_ca_topic_score_gemma":1.295845e-7,"domain_scores_codex":[0.999138,0.000026248,0.0002901526,0.0001654369,0.0002439924,0.0001361715],"domain_scores_gemma":[0.9989168,0.00008519464,0.0003551528,0.0001985298,0.0003309492,0.0001133407],"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":[0.0002874194,0.0001303245,0.00009513649,0.00006644344,0.00001431015,9.884311e-7,0.0002723714,0.0001029732,0.9950271,0.00003916231,0.00003917719,0.003924606],"study_design_scores_gemma":[0.0003965296,0.00004011295,0.002613325,0.00005343005,0.00007706607,0.0001480875,0.0001234514,0.00235421,0.9873884,0.006377156,0.0003091141,0.0001191002],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9966156,0.0001476971,0.002877474,0.0001664309,0.00001427249,0.00005763519,0.00000772659,0.00002646486,0.00008663486],"genre_scores_gemma":[0.9984947,0.00007542643,0.0004698364,0.00001299775,0.0004106556,0.000004764742,0.00001181486,0.00001910588,0.000500627],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00763867,"threshold_uncertainty_score":0.461403,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009945284452508899,"score_gpt":0.2365678955242841,"score_spread":0.2266226110717752,"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."}}