{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0007299469,0.0009402505,0.001049745,0.0003197874,0.0006833001,0.0002550136,0.0007787494,0.0006444975,0.000338341],"category_scores_gemma":[0.003839179,0.0008031932,0.0002873501,0.001304956,0.0006494484,0.0004836364,0.0005454859,0.0008447645,0.0003678365],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001476851,"about_ca_system_score_gemma":0.0001299958,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006546934,"about_ca_topic_score_gemma":0.000007069411,"domain_scores_codex":[0.9952893,0.0002288198,0.0009970001,0.001558312,0.0007552275,0.001171325],"domain_scores_gemma":[0.9944431,0.003096172,0.0004697084,0.001143285,0.0001909919,0.0006567229],"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":[0.0001777044,0.000541195,0.006934865,0.0002283049,0.0001570769,0.00005355547,0.000158523,0.00006985756,0.978821,0.003145208,0.002108694,0.007603976],"study_design_scores_gemma":[0.0007550758,0.00008258646,0.01227708,0.000297266,0.0001490163,0.00003625499,0.0002466358,0.002588188,0.967938,0.002447052,0.01200777,0.00117507],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9895073,0.000218123,0.00002650241,0.005118405,0.0002342322,0.0003390593,0.0005889924,0.001101608,0.002865799],"genre_scores_gemma":[0.9951559,0.0009925647,0.0004020485,0.001463901,0.0006176364,0.0004729615,0.0005512259,0.0001452824,0.0001984912],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01088303,"threshold_uncertainty_score":0.9994419,"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."}}