{"doi":"10.1002/anie.202209655","title":"Characterization of a Proposed Terminal Iron(III) Nitride Intermediate of Nitrogen Fixation Stabilized by a Trisphosphine‐Borane Ligand","abstract":"Abstract Terminal iron nitrides (Fe≡N) have been proposed as intermediates of Fe‐mediated nitrogen fixation, and well‐defined synthetic iron nitrides have been characterized in high oxidation states, including Fe IV , Fe V , and Fe VI . This study reports the generation and low temperature characterization of a terminally bound iron(III) nitride, P 3 B Fe(N) (P 3 B =tris(o‐diisopropylphosphinophenyl)borane), which is a proposed intermediate of iron‐mediated nitrogen fixation by the P 3 B Fe‐catalyst system. CW‐ and pulse EPR spectroscopy (HYSCORE and ENDOR), supported by DFT calculations, help to define a 2 A ground state electronic structure of this C 3 ‐symmetric nitride species, placing the unpaired spin in a sigma orbital along the B−Fe−N vector; this electronic structure is distinct for an iron nitride. The unusual d 5 ‐configuration is stabilized by significant delocalization (≈50 %) of the unpaired electron onto the axial boron and nitrogen ligands, with a majority of the spin residing on boron.","journal":"Angewandte Chemie International Edition","year":2022,"id":274309,"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":10,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9595,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":472184,"name":"Lucie Nurdin","orcid":null,"position":1,"is_corresponding":false},{"id":942373,"name":"Marc‐Etienne Moret","orcid":"0000-0002-3137-6073","position":2,"is_corresponding":false},{"id":481607,"name":"Paul H. Oyala","orcid":"0000-0002-8761-4667","position":3,"is_corresponding":false},{"id":25233,"name":"Jonas C. Peters","orcid":"0000-0002-6610-4414","position":4,"is_corresponding":false},{"id":942813,"name":"Dirk J. Schild","orcid":null,"position":0,"is_corresponding":true}],"reference_count":48,"raw_metadata":null,"created_at":"2026-07-19T00:28:07.776043Z","pmid":"35973965","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":[]}