{"id":"https://openalex.org/W2052239899","doi":"https://doi.org/10.1107/s2052520613031375","title":"Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond","display_name":"Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond","publication_year":2014,"publication_date":"2014-03-03","ids":{"openalex":"https://openalex.org/W2052239899","doi":"https://doi.org/10.1107/s2052520613031375","mag":"2052239899","pmid":"https://pubmed.ncbi.nlm.nih.gov/24675589"},"language":"en","primary_location":{"id":"doi:10.1107/s2052520613031375","doi":"https://doi.org/10.1107/s2052520613031375","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2052520613031375","pdf_url":"http://journals.iucr.org/b/issues/2014/02/00/pi5017/pi5017.pdf","source":{"id":"https://openalex.org/S4210168249","display_name":"Acta Crystallographica Section B Structural Science Crystal Engineering and Materials","issn_l":"2052-5192","issn":["2052-5192","2052-5206"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://journals.iucr.org/b/issues/2014/02/00/pi5017/pi5017.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5090735354","display_name":"Ayoub Nassour","orcid":"https://orcid.org/0009-0000-8975-8990","observed_orcids":["https://orcid.org/0009-0000-8975-8990"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210102194","display_name":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations","ror":"https://ror.org/017je3b10","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210102194","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ayoub Nassour","raw_affiliation_strings":["Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210102194","https://openalex.org/I90183372"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042340251","display_name":"Maciej Kubicki","orcid":"https://orcid.org/0000-0001-7202-9169","observed_orcids":["https://orcid.org/0000-0001-7202-9169"]},"institutions":[{"id":"https://openalex.org/I59411706","display_name":"Adam Mickiewicz University in Pozna\u0144","ror":"https://ror.org/04g6bbq64","country_code":"PL","type":"education","lineage":["https://openalex.org/I59411706"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Maciej Kubicki","raw_affiliation_strings":["Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","institution_ids":["https://openalex.org/I59411706"]},{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland","institution_ids":["https://openalex.org/I59411706"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072508789","display_name":"Jonathan Paul Wright","orcid":"https://orcid.org/0000-0002-8217-0884","observed_orcids":["https://orcid.org/0000-0002-8217-0884"]},"institutions":[{"id":"https://openalex.org/I2801997478","display_name":"European Synchrotron Radiation Facility","ror":"https://ror.org/02550n020","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2801997478"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jonathan Wright","raw_affiliation_strings":["European Synchrotron Radiation Facility (ESRF), 6 Rue Jules Horowitz, BP 220, 38043 Grenoble CEDEX 9, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Synchrotron Radiation Facility (ESRF), 6 Rue Jules Horowitz, BP 220, 38043 Grenoble CEDEX 9, France","institution_ids":["https://openalex.org/I2801997478"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022058863","display_name":"T. Borowiak","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I59411706","display_name":"Adam Mickiewicz University in Pozna\u0144","ror":"https://ror.org/04g6bbq64","country_code":"PL","type":"education","lineage":["https://openalex.org/I59411706"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Teresa Borowiak","raw_affiliation_strings":["Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","institution_ids":["https://openalex.org/I59411706"]},{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland","institution_ids":["https://openalex.org/I59411706"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051464745","display_name":"Grzegorz Dutkiewicz","orcid":"https://orcid.org/0000-0001-9124-3654","observed_orcids":["https://orcid.org/0000-0001-9124-3654"]},"institutions":[{"id":"https://openalex.org/I59411706","display_name":"Adam Mickiewicz University in Pozna\u0144","ror":"https://ror.org/04g6bbq64","country_code":"PL","type":"education","lineage":["https://openalex.org/I59411706"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Grzegorz Dutkiewicz","raw_affiliation_strings":["Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Pozna\u0144, Poland","institution_ids":["https://openalex.org/I59411706"]},{"raw_affiliation_string":"Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60 \u2014 780 Poznan, Poland","institution_ids":["https://openalex.org/I59411706"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110052281","display_name":"Claude Lecomte B","orcid":"https://orcid.org/0000-0001-9729-0013","observed_orcids":["https://orcid.org/0000-0001-9729-0013"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210102194","display_name":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations","ror":"https://ror.org/017je3b10","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210102194","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Claude Lecomte","raw_affiliation_strings":["Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210102194","https://openalex.org/I90183372"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018222825","display_name":"Christian Jelsch","orcid":"https://orcid.org/0000-0002-2655-0313","observed_orcids":["https://orcid.org/0000-0002-2655-0313"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210102194","display_name":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations","ror":"https://ror.org/017je3b10","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210102194","https://openalex.org/I90183372"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Christian Jelsch","raw_affiliation_strings":["Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Cristallographie, R\u00e9sonance Magn\u00e9tique et Mod\u00e9lisations, CNRS UMR 7036, Universit\u00e9 de Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy CEDEX, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210102194","https://openalex.org/I90183372"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4220,"currency":"USD","value_usd":4220},"apc_paid":{"value":4220,"currency":"USD","value_usd":4220},"fwci":0.9087,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.65545529,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"70","issue":"2","first_page":"197","last_page":"211"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9136000275611877,"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":0.9136000275611877,"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/T10464","display_name":"Crystal structures of chemical compounds","score":0.08219999819993973,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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":0.0012000000569969416,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/charge-density-analysis","display_name":"charge density analysis","score":0.6290000081062317},{"id":"https://openalex.org/keywords/resonance-assisted-hydrogen-bonding","display_name":"resonance-assisted hydrogen bonding","score":0.8899999856948853},{"id":"https://openalex.org/keywords/enol-form","display_name":"enol form","score":0.6890000104904175},{"id":"https://openalex.org/keywords/topological-analysis-of-electron-density","display_name":"electron density topology","score":0.5590000152587891},{"id":"https://openalex.org/keywords/deformation-density","display_name":"deformation density","score":0.6710000038146973},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.8790000081062317},{"id":"https://openalex.org/keywords/intermolecular-interaction-energy","display_name":"intermolecular interaction energy","score":0.8240000009536743},{"id":"https://openalex.org/keywords/synchrotron-x-ray-diffraction","display_name":"synchrotron X-ray diffraction","score":0.7459999918937683},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.4790000021457672}],"concepts":[{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.7224195599555969},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6459903717041016},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6457768082618713},{"id":"https://openalex.org/C46000676","wikidata":"https://www.wikidata.org/wiki/Q804644","display_name":"Lone pair","level":3,"score":0.5932602286338806},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.5665326714515686},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.5505743026733398},{"id":"https://openalex.org/C63385615","wikidata":"https://www.wikidata.org/wiki/Q2869600","display_name":"Atoms in molecules","level":3,"score":0.5265869498252869},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.476187139749527},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4586835205554962},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4461011588573456},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.41972601413726807},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.4101322889328003},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.38364219665527344},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3708186149597168},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.26953810453414917},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2417735457420349},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1126033365726471},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1107/s2052520613031375","doi":"https://doi.org/10.1107/s2052520613031375","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2052520613031375","pdf_url":"http://journals.iucr.org/b/issues/2014/02/00/pi5017/pi5017.pdf","source":{"id":"https://openalex.org/S4210168249","display_name":"Acta Crystallographica Section B Structural Science Crystal Engineering and Materials","issn_l":"2052-5192","issn":["2052-5192","2052-5206"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","raw_type":"journal-article"},{"id":"pmid:24675589","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24675589","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":"Acta crystallographica Section B, Structural science, crystal engineering and materials","raw_type":"Journal Article"},{"id":"pmh:oai:HAL:hal-01521331v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.univ-lorraine.fr/hal-01521331","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 2052-5206","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-02365152v1","doi":null,"is_oa":true,"landing_page_url":"https://hal.science/hal-02365152","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2014, 70 (2), pp.197-211. &#x27E8;10.1107/S2052520613031375&#x27E9;","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1107/s2052520613031375","doi":"https://doi.org/10.1107/s2052520613031375","is_oa":true,"landing_page_url":"https://doi.org/10.1107/s2052520613031375","pdf_url":"http://journals.iucr.org/b/issues/2014/02/00/pi5017/pi5017.pdf","source":{"id":"https://openalex.org/S4210168249","display_name":"Acta Crystallographica Section B Structural Science Crystal Engineering and Materials","issn_l":"2052-5192","issn":["2052-5192","2052-5206"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2052239899.pdf","grobid_xml":"https://content.openalex.org/works/W2052239899.grobid-xml"},"referenced_works_count":75,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1597773817","https://openalex.org/W1955613620","https://openalex.org/W1963784870","https://openalex.org/W1964277385","https://openalex.org/W1964765508","https://openalex.org/W1967632433","https://openalex.org/W1967712405","https://openalex.org/W1969169061","https://openalex.org/W1973097630","https://openalex.org/W1973578203","https://openalex.org/W1973686262","https://openalex.org/W1975956995","https://openalex.org/W1976561032","https://openalex.org/W1978643600","https://openalex.org/W1992141195","https://openalex.org/W1992321399","https://openalex.org/W1992654523","https://openalex.org/W1995216491","https://openalex.org/W1995854771","https://openalex.org/W2003982441","https://openalex.org/W2005873002","https://openalex.org/W2010101396","https://openalex.org/W2010926065","https://openalex.org/W2014238068","https://openalex.org/W2016607823","https://openalex.org/W2023271753","https://openalex.org/W2027998400","https://openalex.org/W2030165061","https://openalex.org/W2030737761","https://openalex.org/W2036629986","https://openalex.org/W2037308395","https://openalex.org/W2038479100","https://openalex.org/W2041354928","https://openalex.org/W2041473321","https://openalex.org/W2043585123","https://openalex.org/W2044940178","https://openalex.org/W2045108435","https://openalex.org/W2054084299","https://openalex.org/W2058992158","https://openalex.org/W2063745209","https://openalex.org/W2064149445","https://openalex.org/W2065648103","https://openalex.org/W2066692335","https://openalex.org/W2067227961","https://openalex.org/W2067707347","https://openalex.org/W2068706736","https://openalex.org/W2069667787","https://openalex.org/W2072433266","https://openalex.org/W2072587791","https://openalex.org/W2079631274","https://openalex.org/W2079874040","https://openalex.org/W2082015186","https://openalex.org/W2087056867","https://openalex.org/W2089270411","https://openalex.org/W2091490326","https://openalex.org/W2094642658","https://openalex.org/W2118008799","https://openalex.org/W2129567994","https://openalex.org/W2131350133","https://openalex.org/W2132493466","https://openalex.org/W2139794020","https://openalex.org/W2142535239","https://openalex.org/W2142775980","https://openalex.org/W2147304506","https://openalex.org/W2153752029","https://openalex.org/W2164120073","https://openalex.org/W2165528900","https://openalex.org/W2170851356","https://openalex.org/W2335594999","https://openalex.org/W2797571732","https://openalex.org/W2949264914","https://openalex.org/W4249875241","https://openalex.org/W4300611374","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W2055335588","https://openalex.org/W2112275767","https://openalex.org/W2043349006","https://openalex.org/W2011292396","https://openalex.org/W2167314630","https://openalex.org/W2042218641","https://openalex.org/W1955613620","https://openalex.org/W2064149445","https://openalex.org/W2071976736","https://openalex.org/W2740129646"],"abstract_inverted_index":{"The":[0,22,32,62,84,120],"experimental":[1,33,85],"charge-density":[2,65,80],"distribution":[3],"in":[4,6,24,28],"2-methyl-1,3-cyclopentanedione":[5],"the":[7,25,29,39,55,78,91,105,117,125,128,137,147,154],"crystal":[8,26],"state":[9],"was":[10,36],"analyzed":[11],"by":[12,146],"synchrotron":[13],"X-ray":[14],"diffraction":[15],"data":[16],"collection":[17],"at":[18,104],"0.33":[19],"\u00c5":[20],"resolution.":[21],"molecule":[23],"is":[27,143],"enol":[30],"form.":[31],"electron":[34,59,155],"density":[35,122],"refined":[37],"using":[38,95],"Hansen-Coppens":[40],"multipolar":[41],"model":[42],"and":[43,51,58,72,131,151],"an":[44],"alternative":[45],"modeling,":[46],"based":[47],"on":[48,54,136],"spherical":[49],"atoms":[50],"additional":[52],"charges":[53,150],"covalent":[56],"bonds":[57],"lone-pair":[60],"sites.":[61],"crystallographic":[63],"refinements,":[64],"distributions,":[66],"molecular":[67],"electrostatic":[68],"potentials,":[69],"dipole":[70],"moments":[71],"intermolecular":[73,110],"interaction":[74],"energies":[75],"obtained":[76,99],"from":[77,100],"different":[79],"models":[81],"were":[82],"compared.":[83],"results":[86],"are":[87],"also":[88],"compared":[89],"with":[90],"theoretical":[92,96],"charge":[93],"densities":[94],"structure":[97],"factors":[98],"periodic":[101],"quantum":[102],"calculations":[103],"B3LYP/6-31G**":[106],"level.":[107],"A":[108],"strong":[109],"O-H\u00b7\u00b7\u00b7O":[111],"hydrogen":[112],"bond":[113],"connects":[114],"molecules":[115],"along":[116],"[001]":[118],"direction.":[119],"deformation":[121],"maps":[123],"show":[124],"resonance":[126,142],"within":[127],"O=C-C=C-OH":[129],"fragment":[130],"merged":[132],"lone":[133],"pair":[134],"lobes":[135],"hydroxyl":[138],"O":[139],"atom.":[140],"This":[141],"further":[144],"confirmed":[145],"analysis":[148],"of":[149,153],"topology":[152],"density.":[156]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
