{"doi":"10.1021/jacs.2c09739","title":"Revised Mechanism of C(sp<sup>3</sup>)–C(sp<sup>3</sup>) Reductive Elimination from Ni(II) with the Assistance of a Z-Type Metalloligand","abstract":null,"journal":"Journal of the American Chemical Society","year":2023,"id":674215,"datarank":0.5375278407684165,"base_score":3.58351893845611,"endowment":3.58351893845611,"self_citation_contribution":0.5375278407684165,"citation_network_contribution":0.0,"self_endowment_contribution":0.5375278407684165,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":35,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1761549,"name":"Kangbao Zhong","orcid":null,"position":1,"is_corresponding":false},{"id":1761550,"name":"Zhi-Keng Lin","orcid":null,"position":2,"is_corresponding":false},{"id":1761552,"name":"Linbin Niu","orcid":null,"position":3,"is_corresponding":false},{"id":1761553,"name":"Zi-Qi Li","orcid":null,"position":4,"is_corresponding":false},{"id":1758790,"name":"Ruopeng Bai","orcid":"0000-0002-1097-8526","position":5,"is_corresponding":false},{"id":315493,"name":"Keary M. Engle","orcid":"0000-0003-2767-6556","position":6,"is_corresponding":false},{"id":954118,"name":"Yu Lan","orcid":"0000-0002-2328-0020","position":7,"is_corresponding":false},{"id":714193,"name":"Tao Zhang","orcid":"0000-0003-2765-2802","position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Revised Mechanism of C(sp<sup>3</sup>)–C(sp<sup>3</sup>) Reductive Elimination from Ni(II) with the Assistance of a Z-Type Metalloligand","abstract":") reductive eliminations from Ni(II) centers are challenging due to the weak oxidizing ability of Ni(II) species. In this report, we present computational evidence that supports a mechanism in which Zn coordination to the nickel center as a Z-type ligand accelerates reductive elimination. This Zn-assisted pathway is found to be lower in energy compared with direct reductive elimination from a σ-coordinated Ni(II) intermediate, providing new insights into the mechanism of Ni-catalyzed cross-coupling with organozinc nucleophiles. Mayer bond order, Hirshfield charge, Laplacian of the electron density, orbital, and interaction region indicator analyses were conducted to elucidate details of the reductive elimination process and characterize the key intermediates. Theoretical calculations indicate a significant Z-type Ni-Zn interaction that reduces the electron density around the Ni center and accelerates reductive elimination. This mechanistic study of reductive elimination in Ni(0)-catalyzed conjunctive cross-couplings of aryl iodides, organozinc reagents, and alkenes is an important case study of the involvement of Zn-assisted reductive elimination in Ni catalysis. We anticipate that the novel Zn-assisted reductive elimination mode may extend to other cross-coupling processes and explain the unique effectiveness of organozinc nucleophiles in many instances.","is_dataset_classified":null,"base_score":3.58351893845611,"endowment":3.58351893845611,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"36689704","pmcid":null,"openalex_id":"https://openalex.org/W4317770571","authors":[],"funders":[{"funder_name":"Division of Chemistry","grant_id":"CHE-2102550","title":null},{"funder_name":"National Natural Science Foundation of China","grant_id":"21772020","title":null},{"funder_name":"National Natural Science Foundation of China","grant_id":"21822303","title":null},{"funder_name":"National Natural Science Foundation of China","grant_id":"22003006","title":null},{"funder_name":"National Natural Science Foundation of China","grant_id":"22101265","title":null},{"funder_name":"Bristol-Myers Squibb","grant_id":"","title":null},{"funder_name":"Ministry of Science and Technology of the People&apos;s Republic of China","grant_id":"","title":null}],"total_grants":7,"fwci":2.7047,"citation_percentile":0.90544272,"influential_citations":0,"citation_trend":[{"year":2023,"count":5},{"year":2024,"count":9},{"year":2025,"count":12},{"year":2026,"count":9}],"oa_status":"closed","license":"https://doi.org/10.15223/policy-029","oa_locations":[{"url":"https://pubs.acs.org/doi/pdf/10.1021/jacs.2c09739","host_type":"publisher"},{"url":"https://doi.org/10.1021/jacs.2c09739","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/36689704","host_type":"repository"}],"fields_of_study":["Asymmetric Hydrogenation and Catalysis","Nanomaterials for catalytic reactions","Chemical Synthesis and Reactions"],"mesh_terms":[],"keywords":["Chemistry","Reductive elimination","Stereochemistry","Crystallography","Organic chemistry","Catalysis"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-16T16:04:28.144454Z","pmid":null,"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":[]}