{"id":"W3094792527","doi":"10.1021/acs.jpca.0c08198","title":"Solid-State <sup>17</sup>O NMR Studies of Sulfonate Jump Dynamics in Crystalline Sulfonic Acids: Insights into the Hydrogen Bonding Effect","year":2020,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Sulfonic acid; Hydrogen bond; Chemistry; Sulfonate; Crystal structure; NMR spectra database; Lattice energy; Solid-state nuclear magnetic resonance; Crystallography; Activation energy; Proton NMR; Physical chemistry; Spectral line; Nuclear magnetic resonance; Stereochemistry; Organic chemistry; Molecule","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":[0.000254485,0.0002585471,0.0005553211,0.0000169323,0.0001256392,0.00001398547,0.0007313513,0.00006912216,0.0000156226],"category_scores_gemma":[0.0001966875,0.0001498044,0.0002488472,0.0003388897,0.000299444,0.0001131499,0.0002359718,0.0008127193,0.000001866416],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002156849,"about_ca_system_score_gemma":0.00005375755,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006245657,"about_ca_topic_score_gemma":0.000003179673,"domain_scores_codex":[0.9985877,0.00004659532,0.000600921,0.0001804518,0.0003386154,0.0002457767],"domain_scores_gemma":[0.9982514,0.0006093901,0.0005475228,0.0003435915,0.0001450733,0.0001029878],"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":[0.0002114292,0.0001251347,0.0000413077,0.0003619055,0.0001714812,0.00001410387,0.004024952,0.1528351,0.8414115,0.000204468,0.00009627409,0.0005023812],"study_design_scores_gemma":[0.000597624,0.0001055822,0.000003679839,0.0002220097,0.0001340798,0.00001954106,0.001424393,0.1894901,0.7965924,0.01004969,0.001181914,0.0001790023],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996417,0.0008180187,0.0008156809,0.001251583,7.389951e-7,0.00009996498,0.00001375129,0.00003101588,0.0005522082],"genre_scores_gemma":[0.9989691,0.0003625152,0.00006292651,0.00008231161,0.0003001681,0.00001527145,0.000007816224,0.00003012574,0.0001697921],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04481912,"threshold_uncertainty_score":0.6108845,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01393444669648505,"score_gpt":0.3078240655718856,"score_spread":0.2938896188754005,"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."}}