{"doi":"10.1002/cphc.201200205","title":"The Nature of Chemical Bonds from PNOF5 Calculations","abstract":"<jats:title>Abstract</jats:title><jats:p>Natural orbital functional theory (NOFT) is used for the first time in the analysis of different types of chemical bonds. Concretely, the Piris natural orbital functional PNOF5 is used. It provides a localization scheme that yields an orbital picture which agrees very well with the empirical valence shell electron pair repulsion theory (VSEPR) and Bent’s rule, as well as with other theoretical pictures provided by valence bond (VB) or linear combination of atomic orbitals–molecular orbital (LCAO‐MO) methods. In this context, PNOF5 provides a novel tool for chemical bond analysis. In this work, PNOF5 is applied to selected molecules that have ionic, polar covalent, covalent, multiple (σ and π), 3c–2e, and 3c–4e bonds.</jats:p>","journal":"ChemPhysChem","year":2012,"id":16839,"datarank":0.8014002054333773,"base_score":3.1354942159291497,"endowment":3.1354942159291497,"self_citation_contribution":0.47032413238937254,"citation_network_contribution":0.3310760730440047,"self_endowment_contribution":0.47032413238937254,"citer_contribution":0.3310760730440047,"corpus_percentile":null,"corpus_rank":null,"citation_count":22,"citer_count":8,"citers_with_citation_signal":8,"citers_with_endowment":8,"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":122713,"name":"Mario Piris","orcid":null,"position":1,"is_corresponding":false},{"id":122714,"name":"Jon Uranga","orcid":null,"position":2,"is_corresponding":false},{"id":122715,"name":"Xabier Lopez","orcid":null,"position":3,"is_corresponding":false},{"id":122716,"name":"Gabriel Merino","orcid":null,"position":4,"is_corresponding":false},{"id":122717,"name":"Jesus M. Ugalde","orcid":null,"position":5,"is_corresponding":false},{"id":122712,"name":"Jon M. Matxain","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":3.1354942159291497,"endowment":3.1354942159291497,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"22615195","pmcid":null,"openalex_id":"https://openalex.org/W1972706977","authors":[],"funders":[],"total_grants":0,"fwci":5.1519,"citation_percentile":0.95351812,"influential_citations":0,"citation_trend":[{"year":2012,"count":2},{"year":2013,"count":7},{"year":2014,"count":2},{"year":2015,"count":5},{"year":2018,"count":2},{"year":2024,"count":2},{"year":2025,"count":1},{"year":2026,"count":1}],"oa_status":"closed","license":"http://onlinelibrary.wiley.com/termsAndConditions#vor","oa_locations":[{"url":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcphc.201200205","host_type":"publisher"},{"url":"https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201200205","host_type":"publisher"},{"url":"https://doi.org/10.1002/cphc.201200205","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/22615195","host_type":"repository"}],"fields_of_study":["Crystallography and molecular interactions","Inorganic and Organometallic Chemistry","Organic Chemistry Cycloaddition Reactions","Chemistry","Medicine"],"mesh_terms":[],"keywords":["Valence bond theory","Natural bond orbital","Modern valence bond theory","Orbital hybridisation","Chemical bond","Ionic bonding","Molecular orbital theory","Covalent bond","Molecular orbital","Atomic orbital","Molecular orbital diagram","Non-bonding orbital","Chemical physics","Chemistry","Bent molecular geometry","Computational chemistry","Valence (chemistry)","Molecule","Physics","Density functional theory","Electron","Quantum mechanics","Organic chemistry"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-02T14:50:54.105413Z","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":[]}