{"id":"W4292714720","doi":"10.1021/acsomega.2c02805","title":"Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates","year":2022,"lang":"en","type":"article","venue":"ACS Omega","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"King Khalid University","keywords":"Density functional theory; Molecular orbital; Benzimidazole; Imidazole; Chemistry; Computational chemistry; Sulfonyl; Nonlinear optical; Acceptor; Aryl; Reactivity (psychology); Proton NMR; Carbon-13 NMR; Characterization (materials science); Atomic orbital; Nonlinear optics; Molecule; Stereochemistry; Materials science; Organic chemistry; Nanotechnology; Nonlinear system; Physics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001152722,0.0001411052,0.000115764,0.0001268137,0.0001538507,0.00013367,0.0001794137,0.0001999911,0.002539388],"category_scores_gemma":[0.0001544505,0.00005770842,0.00008183976,0.0000954972,0.0001069784,0.0001555039,0.00006703219,0.0001910114,0.0004330206],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001987796,"about_ca_system_score_gemma":0.0001341269,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006535346,"about_ca_topic_score_gemma":0.001852134,"domain_scores_codex":[0.9999481,0.000004713167,0.000003026798,0.00001165152,0.00002236272,0.00001011023],"domain_scores_gemma":[0.999958,0.000008453724,0.000009364267,0.000004190656,0.00001435625,0.000005577338],"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":[0.0001009013,0.00002508498,0.0002676806,0.00009830689,0.000004337913,0.00004315419,0.00002220654,0.0005421117,0.9956291,0.0004146903,0.0002446927,0.002607763],"study_design_scores_gemma":[0.000008844111,0.0001695331,0.002588785,0.00000436512,0.000006476002,0.00004757067,0.00001969961,0.006105027,0.9892311,0.00005622283,0.001755215,0.000007180159],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9891307,0.0007326509,0.004840313,0.0001368304,0.00002046104,0.00002853615,0.0009051397,0.00009211343,0.004113191],"genre_scores_gemma":[0.9931602,0.0002603165,0.00338807,0.0000301568,0.000003470435,0.00002232798,0.0006740445,0.00002215177,0.002439282],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002539388,"threshold_uncertainty_score":0.008495152,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0160362190577791,"score_gpt":0.2415415037482823,"score_spread":0.2255052846905032,"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."}}