{"id":"https://openalex.org/W2007671735","doi":"https://doi.org/10.1021/ci900040z","title":"Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters","display_name":"Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters","publication_year":2009,"publication_date":"2009-03-19","ids":{"openalex":"https://openalex.org/W2007671735","doi":"https://doi.org/10.1021/ci900040z","mag":"2007671735","pmid":"https://pubmed.ncbi.nlm.nih.gov/19296715"},"language":"en","primary_location":{"id":"doi:10.1021/ci900040z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900040z","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"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/A5086948987","display_name":"Johannes Schw\u00f6bel","orcid":"https://orcid.org/0000-0003-4323-4483"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johannes Schw\u00f6bel","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034391215","display_name":"Ralf\u2010Uwe Ebert","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralf-Uwe Ebert","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048249824","display_name":"Ralph K\u00fchne","orcid":"https://orcid.org/0000-0002-0916-4904"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralph K\u00fchne","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046137201","display_name":"Gerrit Sch\u00fc\u00fcrmann","orcid":"https://orcid.org/0000-0002-3789-1703"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Gerrit Sch\u00fc\u00fcrmann","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany, and Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596 Freiberg, Germany","institution_ids":["https://openalex.org/I137479271"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5046137201"],"corresponding_institution_ids":["https://openalex.org/I137479271"],"apc_list":null,"apc_paid":null,"fwci":3.8666,"has_fulltext":false,"cited_by_count":49,"citation_normalized_percentile":{"value":0.94375498,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"4","first_page":"956","last_page":"962"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9951000213623047,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.7350426912307739},{"id":"https://openalex.org/keywords/acceptor","display_name":"Acceptor","score":0.7224918603897095},{"id":"https://openalex.org/keywords/heteroatom","display_name":"Heteroatom","score":0.6533148288726807},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6172427535057068},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.6170971989631653},{"id":"https://openalex.org/keywords/lone-pair","display_name":"Lone pair","score":0.5993841290473938},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5518574714660645},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.49336686730384827},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.474435955286026},{"id":"https://openalex.org/keywords/natural-bond-orbital","display_name":"Natural bond orbital","score":0.4725971817970276},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.3987523317337036},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.18237656354904175},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11334535479545593},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08043515682220459}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.7350426912307739},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.7224918603897095},{"id":"https://openalex.org/C20950531","wikidata":"https://www.wikidata.org/wiki/Q161940","display_name":"Heteroatom","level":3,"score":0.6533148288726807},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6172427535057068},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6170971989631653},{"id":"https://openalex.org/C46000676","wikidata":"https://www.wikidata.org/wiki/Q804644","display_name":"Lone pair","level":3,"score":0.5993841290473938},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5518574714660645},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.49336686730384827},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.474435955286026},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.4725971817970276},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3987523317337036},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.18237656354904175},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11334535479545593},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08043515682220459},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002138","descriptor_name":"Calibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002138","descriptor_name":"Calibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002138","descriptor_name":"Calibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005544","descriptor_name":"Forecasting","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005544","descriptor_name":"Forecasting","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005544","descriptor_name":"Forecasting","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900040z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900040z","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:19296715","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19296715","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W173148493","https://openalex.org/W1534242750","https://openalex.org/W1559463767","https://openalex.org/W1966235871","https://openalex.org/W1972718530","https://openalex.org/W1976150517","https://openalex.org/W1981141828","https://openalex.org/W1982356449","https://openalex.org/W2017818104","https://openalex.org/W2023271753","https://openalex.org/W2032257218","https://openalex.org/W2040210009","https://openalex.org/W2043116111","https://openalex.org/W2048396960","https://openalex.org/W2059329439","https://openalex.org/W2064091763","https://openalex.org/W2073150707","https://openalex.org/W2075469596","https://openalex.org/W2077638194","https://openalex.org/W2082172635","https://openalex.org/W2083425072","https://openalex.org/W2093064356","https://openalex.org/W2102537419","https://openalex.org/W2107029002","https://openalex.org/W2127580726","https://openalex.org/W2158886572","https://openalex.org/W2163763334","https://openalex.org/W2203886488","https://openalex.org/W4388166533"],"related_works":["https://openalex.org/W1575852573","https://openalex.org/W2036956123","https://openalex.org/W2169925204","https://openalex.org/W3149043614","https://openalex.org/W2150263332","https://openalex.org/W4245184041","https://openalex.org/W3022355259","https://openalex.org/W3154110438","https://openalex.org/W2496188727","https://openalex.org/W1973744361"],"abstract_inverted_index":{"A":[0],"quantum":[1],"chemical":[2,147],"model":[3,56,96],"has":[4],"been":[5],"developed":[6],"for":[7,104,139],"predicting":[8],"the":[9,24,44,105,140,145,153,159],"hydrogen":[10,41],"bond":[11],"(HB)":[12],"acceptor":[13,66,77,93,108],"strength":[14,109],"of":[15,23,61,74,136,158],"monofunctional":[16],"organic":[17],"compounds":[18,100],"from":[19],"electronic":[20],"ground-state":[21],"properties":[22],"single":[25],"molecules.":[26],"Local":[27],"molecular":[28],"parameters":[29],"are":[30],"used":[31],"to":[32,40],"quantify":[33],"electrostatic,":[34],"polarizability,":[35],"and":[36,47,53,63,82,87,101],"charge":[37],"transfer":[38],"components":[39],"bonding,":[42],"employing":[43],"ab":[45],"initio":[46],"density":[48],"functional":[49],"theory":[50],"levels":[51],"HF/6-31G**":[52],"B3LYP/6-31G**.":[54],"The":[55,95],"can":[57],"handle":[58],"lone":[59],"pairs":[60],"intermediate":[62],"strong":[64],"HB":[65,76,92,107],"heteroatoms":[67],"(N,":[68],"O,":[69],"S)":[70],"as":[71,73,90,149,151],"well":[72,150],"weak":[75,91],"halogens":[78],"(F,":[79],"Cl,":[80],"Br)":[81],"includes":[83],"also":[84],"olefinic,":[85],"alkyne,":[86],"aromatic":[88],"pi-bonds":[89],"sites.":[94],"calibration":[97],"with":[98],"403":[99],"experimental":[102],"values":[103],"Abraham":[106],"B":[110],"yielded":[111],"squared":[112,132],"correlation":[113,133],"coefficients":[114,134],"r(2)":[115],"around":[116,137],"0.95,":[117],"outperforming":[118],"existing":[119],"fragment-based":[120],"schemes.":[121],"Model":[122],"validation":[123],"was":[124],"performed":[125],"applying":[126],"a":[127],"leave-50%-out":[128],"procedure,":[129],"yielding":[130],"predictive":[131],"q(2)":[135],"0.95":[138],"subsets":[141],"that":[142],"both":[143],"cover":[144],"whole":[146,154],"domain":[148],"(almost)":[152],"target":[155],"value":[156],"range":[157],"data":[160],"set.":[161]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
