{"doi":"10.1002/cphc.202100831","title":"DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome <i>c</i> Oxidase","abstract":"Abstract Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP‐D3(BJ) density functional method on previously obtained (W.‐G. Han Du, et al., Inorg Chem . 2020 , 59 , 8906–8915) geometry optimized Fe a3 3+ −H 2 O−Cu B 2+ dinuclear center (DNC) clusters of the resting oxidized ( O state) “as‐isolated” cytochrome c oxidase (C c O). The calculated results are highly consistent with the available experimental observations. The calculations have also shown that the structural heterogeneities of the O state DNCs implicated by the Mössbauer experiments are likely consequences of various factors, particularly the variable positions of the central H 2 O molecule between the Fe a3 3+ and Cu B 2+ sites in different DNCs, whether or not this central H 2 O molecule has H‐bonding interaction with another H 2 O molecule, the different spin states having similar energies for the Fe a3 3+ sites, and whether the Fe a3 3+ and Cu B 2+ sites are ferromagnetically or antiferromagnetically spin‐coupled.","journal":"ChemPhysChem","year":2022,"id":294341,"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":2,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9214,"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":405713,"name":"Andreas W. Götz","orcid":null,"position":1,"is_corresponding":false},{"id":404400,"name":"Louis Noodleman","orcid":"0000-0001-8176-4448","position":2,"is_corresponding":false},{"id":404401,"name":"Wen‐Ge Han","orcid":"0000-0001-5876-1943","position":0,"is_corresponding":true}],"reference_count":57,"raw_metadata":null,"created_at":"2026-07-19T00:31:01.450041Z","pmid":"35142420","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":[]}