{"id":"https://openalex.org/W4377140646","doi":"https://doi.org/10.1021/acs.jpca.3c02049","title":"Enhancement of Halogen Bond Strength by Intramolecular H-Bonds","display_name":"Enhancement of Halogen Bond Strength by Intramolecular H-Bonds","publication_year":2023,"publication_date":"2023-05-20","ids":{"openalex":"https://openalex.org/W4377140646","doi":"https://doi.org/10.1021/acs.jpca.3c02049","pmid":"https://pubmed.ncbi.nlm.nih.gov/37209103"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.3c02049","doi":"https://doi.org/10.1021/acs.jpca.3c02049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.3c02049","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085422555","display_name":"Steve Scheiner","orcid":"https://orcid.org/0000-0003-0793-0369","observed_orcids":["https://orcid.org/0000-0003-0793-0369"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Steve Scheiner","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, United States"],"raw_orcid":"https://orcid.org/0000-0003-0793-0369","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, United States","institution_ids":["https://openalex.org/I121980950"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5085422555"],"corresponding_institution_ids":["https://openalex.org/I121980950"],"apc_list":null,"apc_paid":null,"fwci":2.3986,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.89018692,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"127","issue":"21","first_page":"4695","last_page":"4703"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12285","display_name":"Surface Chemistry and Catalysis","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/halogen-bonding","display_name":"halogen bonding","score":0.9350000023841858},{"id":"https://openalex.org/keywords/intramolecular-hydrogen-bonding","display_name":"intramolecular hydrogen bonding","score":0.8629999756813049},{"id":"https://openalex.org/keywords/halobenzenes","display_name":"halobenzenes","score":0.8610000014305115},{"id":"https://openalex.org/keywords/halogen-bond-strength","display_name":"halogen bond strength","score":0.8289999961853027},{"id":"https://openalex.org/keywords/lewis-base-adducts","display_name":"Lewis base adducts","score":0.8119999766349792},{"id":"https://openalex.org/keywords/ortho-substituents","display_name":"ortho substituents","score":0.7549999952316284},{"id":"https://openalex.org/keywords/carboxylic-acid-substituents","display_name":"carboxylic acid substituents","score":0.871999979019165},{"id":"https://openalex.org/keywords/hydroxyl-substituents","display_name":"hydroxyl substituents","score":0.8349999785423279},{"id":"https://openalex.org/keywords/amino-groups","display_name":"amino groups","score":0.5649999976158142},{"id":"https://openalex.org/keywords/nitro-group","display_name":"nitro group","score":0.7250000238418579}],"concepts":[{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.8729093074798584},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8464188575744629},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.8223428726196289},{"id":"https://openalex.org/C23029723","wikidata":"https://www.wikidata.org/wiki/Q1193318","display_name":"Halogen bond","level":4,"score":0.6820662617683411},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.6364555358886719},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.5801353454589844},{"id":"https://openalex.org/C163638829","wikidata":"https://www.wikidata.org/wiki/Q900337","display_name":"Lewis acids and bases","level":3,"score":0.5291574001312256},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.49798130989074707},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4708252251148224},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.360108345746994},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.35507750511169434},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10242325067520142},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.07344377040863037},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jpca.3c02049","doi":"https://doi.org/10.1021/acs.jpca.3c02049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.3c02049","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:37209103","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37209103","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. A","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7923795054","display_name":null,"funder_award_id":"1954310","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W77096000","https://openalex.org/W1964004579","https://openalex.org/W1964032611","https://openalex.org/W1974146473","https://openalex.org/W1979757300","https://openalex.org/W1983655574","https://openalex.org/W1987520312","https://openalex.org/W2001835847","https://openalex.org/W2021200484","https://openalex.org/W2040506769","https://openalex.org/W2043786309","https://openalex.org/W2045742477","https://openalex.org/W2056142744","https://openalex.org/W2060689159","https://openalex.org/W2069592571","https://openalex.org/W2073776364","https://openalex.org/W2086430188","https://openalex.org/W2089076602","https://openalex.org/W2090760763","https://openalex.org/W2132525235","https://openalex.org/W2148941593","https://openalex.org/W2150697053","https://openalex.org/W2167794146","https://openalex.org/W2187358554","https://openalex.org/W2223955013","https://openalex.org/W2313580124","https://openalex.org/W2314167801","https://openalex.org/W2320540421","https://openalex.org/W2325879311","https://openalex.org/W2331368237","https://openalex.org/W2419303442","https://openalex.org/W2598072555","https://openalex.org/W2607465944","https://openalex.org/W2788709603","https://openalex.org/W2788981458","https://openalex.org/W2792756821","https://openalex.org/W2800391362","https://openalex.org/W2809522080","https://openalex.org/W2923260423","https://openalex.org/W2957469375","https://openalex.org/W3004564938","https://openalex.org/W3037706559","https://openalex.org/W3063417306","https://openalex.org/W3081212654","https://openalex.org/W3081637946","https://openalex.org/W3083202999","https://openalex.org/W3095178031","https://openalex.org/W3095523097","https://openalex.org/W3111290297","https://openalex.org/W3112822157","https://openalex.org/W3153895285","https://openalex.org/W3158212769","https://openalex.org/W3158931828","https://openalex.org/W3214552658","https://openalex.org/W4200239361","https://openalex.org/W4200587542","https://openalex.org/W4210742621","https://openalex.org/W4225999268","https://openalex.org/W4232295448","https://openalex.org/W4233828289","https://openalex.org/W4234380760","https://openalex.org/W4239399239","https://openalex.org/W4242147780","https://openalex.org/W4282927906","https://openalex.org/W4283713594","https://openalex.org/W4293831518","https://openalex.org/W4293833970","https://openalex.org/W4311542929","https://openalex.org/W4312095309","https://openalex.org/W4313557967","https://openalex.org/W4315786445","https://openalex.org/W4319999605"],"related_works":["https://openalex.org/W4311542929","https://openalex.org/W2957469375","https://openalex.org/W4385154107","https://openalex.org/W3151272034","https://openalex.org/W4220940289","https://openalex.org/W955619550","https://openalex.org/W4205699575","https://openalex.org/W2423103509","https://openalex.org/W3164654844","https://openalex.org/W1987379647"],"abstract_inverted_index":{"Quantum":[0],"calculations":[1],"study":[2],"the":[3,10,26,76,89,126,135],"potential":[4],"of":[5,14,28,115],"an":[6,120],"intramolecular":[7],"H-bond":[8],"between":[9],"halogen":[11,34],"atom":[12],"(X)":[13],"a":[15,18,33,38,81,113,130,149],"halobenzene":[16],"and":[17,54],"substituent":[19],"placed":[20],"ortho":[21,116],"to":[22,24,30,58,80,145],"it,":[23],"amplify":[25],"ability":[27],"X":[29],"engage":[31],"in":[32,125],"bond":[35],"(XB)":[36],"with":[37,92,119],"Lewis":[39],"base.":[40],"H-bonding":[41,108],"substituents":[42,109],"NH":[43,82],"2,":[44],"CH":[45,47,50],"2":[46,48,51,97,123],"OH,":[49,52,53],"COOH":[55,93,117],"were":[56,102],"added":[57],"halobenzenes":[59],"(X":[60],"=":[61],"Cl,":[62],"Br,":[63],"I).":[64],"The":[65],"amino":[66],"group":[67,124],"had":[68],"little":[69],"effect,":[70,133],"but":[71],"those":[72],"containing":[73],"OH":[74],"increased":[75],"CX\u00b7\u00b7\u00b7N":[77],"XB":[78,136],"energy":[79,100,137],"3":[83],"nucleophile":[84],"by":[85,138],"about":[86,139],"0.5":[87],"kcal/mol;":[88],"increment":[90],"associated":[91],"is":[94],"larger,":[95],"nearly":[96],"kcal/mol.":[98],"These":[99],"increments":[101],"approximately":[103],"doubled":[104],"if":[105],"two":[106],"such":[107],"are":[110],"present.":[111],"Combining":[112],"pair":[114],"groups":[118],"electron-withdrawing":[121],"NO":[122],"para":[127],"position":[128],"has":[129],"particularly":[131],"large":[132],"raising":[134],"4":[140],"kcal/mol,":[141],"which":[142],"can":[143],"amount":[144],"as":[146,148],"much":[147],"4-fold":[150],"magnification.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2023-05-21T00:00:00"}