{"doi":"10.1021/jacs.3c01726","title":"Interrogating the Mechanistic Features of Ni(I)-Mediated Aryl Iodide Oxidative Addition Using Electroanalytical and Statistical Modeling Techniques","abstract":"While the oxidative addition of Ni(I) to aryl iodides has been commonly proposed in catalytic methods, an in-depth mechanistic understanding of this fundamental process is still lacking. Herein, we describe a detailed mechanistic study of the oxidative addition process using electroanalytical and statistical modeling techniques. Electroanalytical techniques allowed rapid measurement of the oxidative addition rates for a diverse set of aryl iodide substrates and four classes of catalytically relevant complexes (Ni( Me BPy), Ni( Me Phen), Ni(Terpy), and Ni(BPP)). With >200 experimental rate measurements, we were able to identify essential electronic and steric factors impacting the rate of oxidative addition through multivariate linear regression models. This has led to a classification of oxidative addition mechanisms, either through a three-center concerted or halogen-atom abstraction pathway based on the ligand type. A global heat map of predicted oxidative addition rates was created and shown applicable to a better understanding of the reaction outcome in a case study of a Ni-catalyzed coupling reaction.","journal":"Journal of the American Chemical Society","year":2023,"id":317420,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":78,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9504,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2023-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":741832,"name":"Avijit Hazra","orcid":"0000-0002-1102-8581","position":1,"is_corresponding":false},{"id":1022849,"name":"Daniel S. Min","orcid":"0000-0001-5267-4742","position":2,"is_corresponding":false},{"id":1022850,"name":"Wendy L. Williams","orcid":"0000-0003-2227-0856","position":3,"is_corresponding":false},{"id":1022851,"name":"E. Jones","orcid":"0000-0003-4381-7427","position":4,"is_corresponding":false},{"id":1005687,"name":"Abigail G. Doyle","orcid":"0000-0002-6641-0833","position":5,"is_corresponding":false},{"id":308530,"name":"Matthew S. Sigman","orcid":"0000-0002-5746-8830","position":6,"is_corresponding":false},{"id":572888,"name":"Tianhua Tang","orcid":"0009-0000-2822-969X","position":0,"is_corresponding":true}],"reference_count":69,"raw_metadata":null,"created_at":"2026-07-19T01:06:50.336418Z","pmid":"37014945","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}