{"id":"W4307439710","doi":"10.1139/cjc-2022-0164","title":"Structural, DFT calculations and photophysical and photochemical characteristics of 1-((E)-2-phenylethenyl)-2-(4-(2-((E)-2-phenylethenyl) phenoxy) butoxy) benzene (PPPBB)","year":2022,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Excited state; Oscillator strength; Density functional theory; Quantum yield; Dipole; Transition dipole moment; Absorption spectroscopy; Singlet state; Photochemistry; Ground state; Molecular electronic transition; Fluorescence; Molecule; Spectral line; Atomic physics; Computational chemistry; Optics; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001595748,0.000405552,0.0006520461,0.0003743776,0.0005452525,0.0003041655,0.0005994675,0.0005211691,0.005013249],"category_scores_gemma":[0.0002155399,0.0002331441,0.0004845746,0.0004916588,0.0002594626,0.0003348776,0.0002924349,0.0004964177,0.0005309659],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007136549,"about_ca_system_score_gemma":0.000537347,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004540953,"about_ca_topic_score_gemma":0.007200575,"domain_scores_codex":[0.9999212,0.00001298436,0.000003881539,0.00001218849,0.00002832769,0.00002135828],"domain_scores_gemma":[0.9999015,0.00003971117,0.00001530672,0.000009482331,0.00002506956,0.000009026237],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008233815,0.0006291268,0.009352987,0.006632792,0.0002275794,0.00251668,0.0004455059,0.5792435,0.3067785,0.03479506,0.008466505,0.05008833],"study_design_scores_gemma":[0.0001454169,0.001197688,0.00969167,0.0001768932,0.0001623685,0.000419102,0.000461585,0.8987782,0.07333238,0.004558725,0.01098908,0.00008686716],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9714868,0.003103709,0.007286279,0.000322116,0.0000604132,0.00005642494,0.001950341,0.0001583571,0.01557558],"genre_scores_gemma":[0.9875224,0.00165585,0.006579989,0.00006291283,0.0000107814,0.0001203686,0.001592594,0.00004347773,0.002411484],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005013249,"threshold_uncertainty_score":0.01677102,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00860200090347078,"score_gpt":0.2048803894218174,"score_spread":0.1962783885183466,"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."}}