{"id":"W2040084570","doi":"10.1007/s11224-011-9735-x","title":"Theoretical study of substituent and solvent effects on the thermodynamics for cis/trans isomerization and intramolecular rearrangements of 2,2′-diphenoquinones","year":2011,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Bioactive Compounds and Antitumor Agents","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Okanagan College","funders":"Western Canada Research Grid","keywords":"Chemistry; Isomerization; Substituent; Acetonitrile; Solvent; Intramolecular force; Gibbs free energy; Solvent effects; Polar effect; Medicinal chemistry; Computational chemistry; Stereochemistry; Organic chemistry; Thermodynamics; Catalysis","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":[0.0005072588,0.0005364068,0.0006764921,0.0005967996,0.0009189376,0.0005182254,0.0008964601,0.0005371435,0.01060776],"category_scores_gemma":[0.0010508,0.0004080186,0.0006141216,0.0003142737,0.001240876,0.001091988,0.000544228,0.0008064094,0.000362156],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009894652,"about_ca_system_score_gemma":0.000768424,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003404109,"about_ca_topic_score_gemma":0.003101406,"domain_scores_codex":[0.999849,0.00003034525,0.000003712271,0.00002220047,0.00003222183,0.00006264704],"domain_scores_gemma":[0.9994454,0.0003796504,0.00003877209,0.00005446341,0.00004454051,0.00003720097],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0004946,0.0002832074,0.002311421,0.0005776441,0.00004317746,0.0008402016,0.0006452615,0.5743245,0.05699882,0.3509887,0.002221455,0.01027086],"study_design_scores_gemma":[0.00006521124,0.0001133645,0.001363463,0.00001634751,0.0000226856,0.00005560721,0.0001831217,0.9685391,0.006886773,0.02204593,0.0006769114,0.0000315771],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9590527,0.0006426998,0.01601867,0.0006910841,0.00006282007,0.00005068336,0.0002143039,0.0001217445,0.02314537],"genre_scores_gemma":[0.9972675,0.0002109764,0.0009775948,0.00004294137,0.00001929993,0.00003366508,0.00005925666,0.00003659646,0.001352229],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01060776,"threshold_uncertainty_score":0.03548646,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05968831844724894,"score_gpt":0.3542786284778226,"score_spread":0.2945903100305737,"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."}}