{"doi":"10.1002/cjoc.20000180604","title":"A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer","abstract":"<jats:title>Abstract</jats:title><jats:p><jats:italic>Three</jats:italic> optimized geometries of nitromethane dimer have been obtained at the HF/6–31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure of (CH<jats:sub>3</jats:sub>NO<jats:sub>2</jats:sub>)<jats:sub>2</jats:sub> is the most stable of three optimized geometries, whose corrected binding energy is 17.29 kJ·mol<jats:sup>−1</jats:sup> at the MP4SDTQ/6–31G*/HF/6–31G* level. In the optimized structures of nitromethane dimer, the inter‐molecular hydrogen bond has not been found; and the charge‐transfer interaction between CH<jats:sub>3</jats:sub>NO<jats:sub>2</jats:sub> subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.</jats:p>","journal":"Chinese Journal of Chemistry","year":2000,"id":657365,"datarank":0.6609914812875026,"base_score":2.639057329615259,"endowment":2.639057329615259,"self_citation_contribution":0.3958585994422889,"citation_network_contribution":0.2651328818452138,"self_endowment_contribution":0.3958585994422889,"citer_contribution":0.2651328818452138,"corpus_percentile":null,"corpus_rank":null,"citation_count":13,"citer_count":4,"citers_with_citation_signal":3,"citers_with_endowment":3,"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":1716040,"name":"He‐Ming Xiao","orcid":null,"position":1,"is_corresponding":false},{"id":1716041,"name":"Hai‐Shan Dong","orcid":null,"position":2,"is_corresponding":false},{"id":1716039,"name":"Jin‐Shan Li","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer","abstract":"<jats:title>Abstract</jats:title><jats:p><jats:italic>Three</jats:italic> optimized geometries of nitromethane dimer have been obtained at the HF/6–31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure of (CH<jats:sub>3</jats:sub>NO<jats:sub>2</jats:sub>)<jats:sub>2</jats:sub> is the most stable of three optimized geometries, whose corrected binding energy is 17.29 kJ·mol<jats:sup>−1</jats:sup> at the MP4SDTQ/6–31G*/HF/6–31G* level. In the optimized structures of nitromethane dimer, the inter‐molecular hydrogen bond has not been found; and the charge‐transfer interaction between CH<jats:sub>3</jats:sub>NO<jats:sub>2</jats:sub> subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.</jats:p>","is_dataset_classified":null,"base_score":2.639057329615259,"endowment":2.639057329615259,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"19162232","pmcid":null,"openalex_id":"https://openalex.org/W2062858933","authors":[],"funders":[],"total_grants":0,"fwci":7.2683,"citation_percentile":0.97027289,"influential_citations":0,"citation_trend":[{"year":2025,"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%2Fcjoc.20000180604","host_type":"publisher"},{"url":"https://onlinelibrary.wiley.com/doi/pdf/10.1002/cjoc.20000180604","host_type":"publisher"},{"url":"https://doi.org/10.1002/cjoc.20000180604","host_type":"journal"}],"fields_of_study":["Energetic Materials and Combustion","Molecular Spectroscopy and Structure","Advanced Chemical Physics Studies"],"mesh_terms":[],"keywords":["Nitromethane","Chemistry","Dimer","Intermolecular force","Interaction energy","Binding energy","Hydrogen bond","Computational chemistry","Basis set","Water dimer","Superposition principle","Molecular physics","Molecule","Crystallography","Atomic physics","Density functional theory","Quantum mechanics","Organic chemistry","Physics"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-12T00:48:36.185152Z","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":[]}