{"doi":"10.1021/jp035531z","title":"Ab Initio Calculations of Intermolecular Interaction of CHF<sub>3</sub> Dimer:  Origin of Attraction and Magnitude of CH/F Interaction","abstract":null,"journal":"The Journal of Physical Chemistry A","year":2003,"id":661616,"datarank":0.48283137373023016,"base_score":3.2188758248682006,"endowment":3.2188758248682006,"self_citation_contribution":0.48283137373023016,"citation_network_contribution":0.0,"self_endowment_contribution":0.48283137373023016,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":24,"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":188222,"name":"Tadafumi Uchimaru","orcid":null,"position":1,"is_corresponding":false},{"id":1727221,"name":"Masuhiro Mikami","orcid":null,"position":2,"is_corresponding":false},{"id":1727223,"name":"Shingo Urata","orcid":null,"position":3,"is_corresponding":false},{"id":1727220,"name":"Seiji Tsuzuki","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Ab Initio Calculations of Intermolecular Interaction of CHF<sub>3</sub> Dimer:  Origin of Attraction and Magnitude of CH/F Interaction","abstract":"Intermolecular interaction energies of 14 orientation CHF 3 dimers were calculated with electron correlation correction by the MP2 method. The cyclic C 2 h dimer, which has two H/F contacts, has the largest interaction energy (−1.63 kcal/mol). Electron correlation correction increases the attraction considerably, which indicates that the dispersion interaction is important for the attraction. The effects of electron correlation beyond MP2 are not large. Electrostatic interaction stabilizes the C 2 h dimer significantly. The electrostatic energy ( E es ) and the effect of electron correlation on the interaction energy ( E corr ), which is mainly dispersion energy, of the cyclic C 2 h dimer at the potential minimum are −0.94 and −0.74 kcal/mol, respectively. The electrostatic interaction is highly orientation dependent, and thereby it mainly determines the orientation of the stable dimer. The dimers, which have short H/H contact, have large repulsive electrostatic interaction, and therefore the interaction energy potentials of these dimers do not have minima. The H/H contact considerably destabilizes the dimer, while the short F/F contacts do not greatly destabilize the dimers. The calculated interaction energy of the CHF 3 dimer is significantly larger than those of the CH 4 and CF 4 dimers (−0.44 and −0.69 kcal/mol, respectively). The large attractive electrostatic interaction is the cause of the substantially larger binding energy of the CHF 3 dimer than the CH 4 and CF 4 dimers.","is_dataset_classified":null,"base_score":3.2188758248682006,"endowment":3.2188758248682006,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"19965766","pmcid":null,"openalex_id":"https://openalex.org/W2037249771","authors":[],"funders":[],"total_grants":0,"fwci":0.7653,"citation_percentile":0.73348018,"influential_citations":0,"citation_trend":[{"year":2012,"count":1},{"year":2013,"count":1},{"year":2014,"count":1},{"year":2015,"count":2},{"year":2017,"count":1},{"year":2018,"count":2},{"year":2020,"count":1},{"year":2023,"count":1},{"year":2024,"count":2}],"oa_status":"closed","license":null,"oa_locations":[{"url":"https://pubs.acs.org/doi/pdf/10.1021/jp035531z","host_type":"publisher"},{"url":"https://doi.org/10.1021/jp035531z","host_type":"journal"}],"fields_of_study":["Crystallography and molecular interactions","Advanced Chemical Physics Studies","Molecular Spectroscopy and Structure"],"mesh_terms":[],"keywords":["Dimer","Intermolecular force","Interaction energy","Chemistry","Intermolecular interaction","Electrostatics","Electronic correlation","Ab initio","Crystallography","Chemical physics","Molecular physics","Orientation (vector space)","Electrostatic interaction","Attraction","Atomic physics","Molecule","Physical 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":"2026-08-12T11:19:27.547487Z","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":[]}