{"id":"W4389776570","doi":"10.1021/acsomega.3c06841","title":"Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-<i>a</i>]pyrimidine-Schiff Base Derivative: (<i>E</i>)-2-Phenyl-<i>N</i>-(thiophen-2-ylmethylene)imidazo[1,2-<i>a</i>]pyrimidin-3-amine","year":2023,"lang":"en","type":"article","venue":"ACS Omega","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":32,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Deanship of Scientific Research, King Khalid University","keywords":"Chemistry; Molecular orbital; Natural bond orbital; Computational chemistry; Schiff base; Molecule; Density functional theory; Molecular geometry; Mulliken population analysis; Atomic orbital; Carbon-13 NMR; Pyrimidine; Electron localization function; Molecular dynamics; Fragment molecular orbital; Basis set; Crystallography; Stereochemistry; Electron; Physics; Quantum mechanics; Organic chemistry","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":[0.00007438465,0.0001426871,0.00007942897,0.0001071569,0.00009566054,0.0000745106,0.0001710867,0.0001308928,0.0009131812],"category_scores_gemma":[0.000101699,0.00005101845,0.00005357388,0.0001080827,0.00009029099,0.0001048711,0.00003409667,0.0001298722,0.0001866974],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001530187,"about_ca_system_score_gemma":0.0001214192,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004717154,"about_ca_topic_score_gemma":0.0009441431,"domain_scores_codex":[0.9999588,0.0000041116,0.000001959443,0.000009036728,0.00002151647,0.000004586222],"domain_scores_gemma":[0.9999528,0.000006921302,0.00001837864,0.000003848715,0.00001166677,0.000006386231],"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":[0.00002147678,0.00001289353,0.00007165163,0.00004347662,0.000001347578,0.00002895292,0.00001150349,0.000236219,0.9970271,0.0001594987,0.00005757266,0.002328358],"study_design_scores_gemma":[0.000004983767,0.0002401119,0.001510612,0.000001768695,0.000005640943,0.000102276,0.000008392613,0.002026391,0.993401,0.00004248518,0.002651432,0.000004822373],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9734547,0.0020645,0.01652466,0.00008071891,0.00003074659,0.0001002729,0.0006765935,0.0001193328,0.006948377],"genre_scores_gemma":[0.9879245,0.0006765139,0.008499361,0.0000194055,0.000006350086,0.00002603989,0.0003147426,0.00001223621,0.002520904],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009131812,"threshold_uncertainty_score":0.003054857,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03442556665646811,"score_gpt":0.2488651362768935,"score_spread":0.2144395696204253,"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."}}