{"id":"https://openalex.org/W2000416318","doi":"https://doi.org/10.1002/qua.560180845","title":"The microwave spectrum and conformation of hydroxyacetone: The influence of hydrogen bonding on the barrier to internal rotation of the methyl group","display_name":"The microwave spectrum and conformation of hydroxyacetone: The influence of hydrogen bonding on the barrier to internal rotation of the methyl group","publication_year":2009,"publication_date":"2009-06-19","ids":{"openalex":"https://openalex.org/W2000416318","doi":"https://doi.org/10.1002/qua.560180845","mag":"2000416318"},"language":"en","primary_location":{"id":"doi:10.1002/qua.560180845","doi":"https://doi.org/10.1002/qua.560180845","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.560180845","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5013291978","display_name":"Mano Kattija-Ari","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mano Kattija-Ari","raw_affiliation_strings":["Department of Chemistry, The University of Kansas, Lawrence, Kansas 66045, U.S.A"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, The University of Kansas, Lawrence, Kansas 66045, U.S.A","institution_ids":["https://openalex.org/I146416000"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040183182","display_name":"Marlin D. Harmony","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marlin D. Harmony","raw_affiliation_strings":["Department of Chemistry, The University of Kansas, Lawrence, Kansas 66045, U.S.A"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, The University of Kansas, Lawrence, Kansas 66045, U.S.A","institution_ids":["https://openalex.org/I146416000"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I146416000"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.10008546,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"18","issue":"S14","first_page":"443","last_page":"453"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11111","display_name":"Spectroscopy and Laser Applications","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.0,"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/hydroxyacetone","display_name":"hydroxyacetone","score":0.9990000128746033},{"id":"https://openalex.org/keywords/microwave-spectroscopy","display_name":"microwave spectroscopy","score":0.6330000162124634},{"id":"https://openalex.org/keywords/molecular-conformation","display_name":"molecular conformation","score":0.746999979019165},{"id":"https://openalex.org/keywords/intramolecular-hydrogen-bonding","display_name":"intramolecular hydrogen bonding","score":0.8579999804496765},{"id":"https://openalex.org/keywords/methyl-internal-rotation","display_name":"methyl internal rotation","score":0.6620000004768372},{"id":"https://openalex.org/keywords/rotational-barriers","display_name":"rotational barriers","score":0.6499999761581421},{"id":"https://openalex.org/keywords/rotational-constants","display_name":"rotational constants","score":0.8059999942779541},{"id":"https://openalex.org/keywords/torsional-splitting","display_name":"torsional splitting","score":0.8450000286102295}],"concepts":[{"id":"https://openalex.org/C2994254730","wikidata":"https://www.wikidata.org/wiki/Q264251","display_name":"Internal rotation","level":2,"score":0.8240578174591064},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.7350066900253296},{"id":"https://openalex.org/C2778565081","wikidata":"https://www.wikidata.org/wiki/Q4407","display_name":"Methyl group","level":3,"score":0.7160807847976685},{"id":"https://openalex.org/C44838205","wikidata":"https://www.wikidata.org/wiki/Q127995","display_name":"Microwave","level":2,"score":0.6139053702354431},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5746040940284729},{"id":"https://openalex.org/C156778621","wikidata":"https://www.wikidata.org/wiki/Q1365748","display_name":"Spectrum (functional analysis)","level":2,"score":0.5609660744667053},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.5159064531326294},{"id":"https://openalex.org/C74050887","wikidata":"https://www.wikidata.org/wiki/Q848368","display_name":"Rotation (mathematics)","level":2,"score":0.49476951360702515},{"id":"https://openalex.org/C2993797262","wikidata":"https://www.wikidata.org/wiki/Q904380","display_name":"Rotational spectrum","level":4,"score":0.45630472898483276},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4561868906021118},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4346407949924469},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.369281530380249},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.3533700406551361},{"id":"https://openalex.org/C31100168","wikidata":"https://www.wikidata.org/wiki/Q904380","display_name":"Rotational spectroscopy","level":3,"score":0.267483115196228},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.20755881071090698},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1892186403274536},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.174788236618042},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07996448874473572},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.054781943559646606},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/qua.560180845","doi":"https://doi.org/10.1002/qua.560180845","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.560180845","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W1556019583","https://openalex.org/W1592718646","https://openalex.org/W1963486098","https://openalex.org/W1968365685","https://openalex.org/W1968712607","https://openalex.org/W1970594354","https://openalex.org/W2035296604","https://openalex.org/W2038546983","https://openalex.org/W2041108623","https://openalex.org/W2048281852","https://openalex.org/W2053250275","https://openalex.org/W2062377732","https://openalex.org/W2065865434","https://openalex.org/W2068189957","https://openalex.org/W2080807000","https://openalex.org/W2084475103","https://openalex.org/W2089773530","https://openalex.org/W2090275339","https://openalex.org/W2091945351","https://openalex.org/W2324378300","https://openalex.org/W2952737348","https://openalex.org/W3005437934"],"related_works":["https://openalex.org/W2098990143","https://openalex.org/W2087747944","https://openalex.org/W2015545204","https://openalex.org/W1043845713","https://openalex.org/W4405285019","https://openalex.org/W2953564756","https://openalex.org/W2065948681","https://openalex.org/W3000991499","https://openalex.org/W2952661418","https://openalex.org/W7066676653"],"abstract_inverted_index":{"The":[0,14],"microwave":[1],"spectra":[2],"of":[3,66,82,102],"hydroxyacetone":[4],"and":[5,12,86],"its\u2014OD":[6],"isotopic":[7],"form":[8],"have":[9,36],"been":[10],"observed":[11],"analyzed.":[13],"data":[15],"show":[16],"conclusively":[17],"that":[18,81,92],"the":[19,30,33,37,60,64,67,93,100,103],"molecule":[20],"adopts":[21],"a":[22,87],"hydrogen-bonded":[23],"conformation":[24],"with":[25],"planar":[26],"heavy":[27],"atoms.":[28],"For":[29],"normal":[31],"species":[32],"rotational":[34],"constants":[35],"values":[38],"(in":[39],"MHz):":[40],"A":[41],"=":[42,47,52],"10069.410":[43],"\u00b1":[44,49,54,71],"0.057,":[45],"B":[46],"3810.412":[48],"0.008,":[50],"C":[51],"2864.883":[53],"0.004.":[55],"Torsional":[56],"splittings":[57],"produced":[58],"by":[59],"methyl":[61],"group":[62],"yielded":[63],"value":[65,95],"threefold":[68],"barrier,":[69],"193":[70],"10":[72],"cal":[73],"mole\u22121.":[74],"This":[75],"barrier":[76],"is":[77,96],"significantly":[78],"lower":[79],"than":[80],"closely":[83],"related":[84],"molecules,":[85],"simple":[88],"theoretical":[89],"model":[90],"suggests":[91],"low":[94],"at":[97],"least":[98],"partly":[99],"result":[101],"intramolecular":[104],"hydrogen":[105],"bond.":[106]},"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":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}