{"id":"W4407389765","doi":"10.1039/d4cp04159c","title":"Solid state NMR and DFT studies of azo–hydrazone tautomerism in azo dyes and chitosan-dye films","year":2025,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Dye analysis and toxicity","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University; York University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada First Research Excellence Fund; York University; J.P. Bickell Foundation","keywords":"Tautomer; Hydrazone; Chemistry; Isomerization; Magic angle spinning; Carbon-13 NMR; Photochemistry; Delocalized electron; Computational chemistry; Nuclear magnetic resonance spectroscopy; Proton NMR; Solvent; Azobenzene; Physical chemistry; Organic chemistry; Polymer","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":[0.0001113081,0.0002018167,0.0001711146,0.0002258397,0.0003289836,0.0001862339,0.0003570704,0.0003185123,0.004257863],"category_scores_gemma":[0.0002955767,0.0001331902,0.0001169666,0.0002855011,0.0003898316,0.0002733722,0.0001733075,0.0006135572,0.0001913198],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000337887,"about_ca_system_score_gemma":0.0001379501,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00243301,"about_ca_topic_score_gemma":0.003779821,"domain_scores_codex":[0.9999239,0.000007104908,0.000003365377,0.0000133839,0.00003172045,0.0000204787],"domain_scores_gemma":[0.9998448,0.00007491133,0.00002435296,0.00001031953,0.00003079296,0.00001485417],"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":[0.0001926486,0.00004101345,0.0006571449,0.0002151227,0.00001538028,0.0002871728,0.0002805315,0.002804687,0.9902553,0.002074135,0.0003828549,0.002794086],"study_design_scores_gemma":[0.00003696275,0.0002948231,0.01034211,0.00003392061,0.00003019495,0.0001839064,0.0004262018,0.05079871,0.9356499,0.0006182772,0.001540247,0.00004481973],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949998,0.0004644798,0.001257923,0.0001312074,0.00001475694,0.000006535085,0.0002299335,0.0000364545,0.00285899],"genre_scores_gemma":[0.9986705,0.0001984419,0.0005110693,0.00001552633,0.000004499031,0.000007229322,0.000130122,0.000006987054,0.0004556045],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004257863,"threshold_uncertainty_score":0.01424396,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01096719794779973,"score_gpt":0.3025457786988614,"score_spread":0.2915785807510617,"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."}}