{"id":"https://openalex.org/W2922352106","doi":"https://doi.org/10.1021/acs.jcim.8b00970","title":"The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes","display_name":"The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes","publication_year":2019,"publication_date":"2019-03-18","ids":{"openalex":"https://openalex.org/W2922352106","doi":"https://doi.org/10.1021/acs.jcim.8b00970","mag":"2922352106","pmid":"https://pubmed.ncbi.nlm.nih.gov/30882219"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00970","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00970","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/A5029868150","display_name":"Angelika Baranowska\u2010\u0141\u0105czkowska","orcid":"https://orcid.org/0000-0001-9285-4991"},"institutions":[{"id":"https://openalex.org/I149592570","display_name":"Kazimierz Wielki University in Bydgoszcz","ror":"https://ror.org/018zpxs61","country_code":"PL","type":"education","lineage":["https://openalex.org/I149592570"]},{"id":"https://openalex.org/I4210086947","display_name":"Institute of Physics","ror":"https://ror.org/000sfad56","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Angelika Baranowska-\u0141\u0105czkowska","raw_affiliation_strings":["Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland","institution_ids":["https://openalex.org/I149592570","https://openalex.org/I4210086947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010238009","display_name":"Krzysztof Z. \u0141\u0105czkowski","orcid":"https://orcid.org/0000-0003-2107-2719"},"institutions":[{"id":"https://openalex.org/I3019271933","display_name":"Nicolaus Copernicus University","ror":"https://ror.org/0102mm775","country_code":"PL","type":"education","lineage":["https://openalex.org/I3019271933"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Krzysztof Z. \u0141\u0105czkowski","raw_affiliation_strings":["Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum Nicolaus Copernicus University, 2 Jurasz St., PL-85089 Bydgoszcz, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum Nicolaus Copernicus University, 2 Jurasz St., PL-85089 Bydgoszcz, Poland","institution_ids":["https://openalex.org/I3019271933"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080758756","display_name":"Berta Fern\u00e1ndez","orcid":"https://orcid.org/0000-0001-6686-6534"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Berta Fern\u00e1ndez","raw_affiliation_strings":["Department of Physical Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain"],"raw_orcid":"https://orcid.org/0000-0001-6686-6534","affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5080758756"],"corresponding_institution_ids":["https://openalex.org/I200284239"],"apc_list":null,"apc_paid":null,"fwci":0.7008,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.62933902,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"59","issue":"5","first_page":"2103","last_page":"2109"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998000264167786,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998000264167786,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9932000041007996,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9904999732971191,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/rotation","display_name":"Rotation (mathematics)","score":0.5893217325210571},{"id":"https://openalex.org/keywords/optical-rotation","display_name":"Optical rotation","score":0.5589205026626587},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5347138047218323},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.36674100160598755},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3248676061630249},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.25987333059310913},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18023625016212463},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.08779045939445496}],"concepts":[{"id":"https://openalex.org/C74050887","wikidata":"https://www.wikidata.org/wiki/Q848368","display_name":"Rotation (mathematics)","level":2,"score":0.5893217325210571},{"id":"https://openalex.org/C79650220","wikidata":"https://www.wikidata.org/wiki/Q530648","display_name":"Optical rotation","level":2,"score":0.5589205026626587},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5347138047218323},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.36674100160598755},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3248676061630249},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25987333059310913},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18023625016212463},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08779045939445496}],"mesh":[{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004852","descriptor_name":"Epoxy Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004988","descriptor_name":"Ethers, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004988","descriptor_name":"Ethers, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004988","descriptor_name":"Ethers, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012399","descriptor_name":"Rotation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012399","descriptor_name":"Rotation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012399","descriptor_name":"Rotation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055620","descriptor_name":"Optical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055620","descriptor_name":"Optical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055620","descriptor_name":"Optical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00970","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00970","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:30882219","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30882219","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":[{"id":"https://openalex.org/G1006642097","display_name":null,"funder_award_id":"ED431C 2017/17","funder_id":"https://openalex.org/F4320325108","funder_display_name":"Conseller\u00eda de Cultura, Educaci\u00f3n e Ordenaci\u00f3n Universitaria, Xunta de Galicia"}],"funders":[{"id":"https://openalex.org/F4320325108","display_name":"Conseller\u00eda de Cultura, Educaci\u00f3n e Ordenaci\u00f3n Universitaria, Xunta de Galicia","ror":"https://ror.org/03gq5rs15"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1985243235","https://openalex.org/W1990488990","https://openalex.org/W2003755299","https://openalex.org/W2005223011","https://openalex.org/W2008301743","https://openalex.org/W2025945384","https://openalex.org/W2045214161","https://openalex.org/W2047741789","https://openalex.org/W2054811419","https://openalex.org/W2068882446","https://openalex.org/W2069006374","https://openalex.org/W2071072703","https://openalex.org/W2071387974","https://openalex.org/W2088956350","https://openalex.org/W2092745664","https://openalex.org/W2101495622","https://openalex.org/W2252915752","https://openalex.org/W2411881482","https://openalex.org/W2519006730","https://openalex.org/W2803525236","https://openalex.org/W2809099034","https://openalex.org/W4211229119","https://openalex.org/W4233292426"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2077299274","https://openalex.org/W2362062493","https://openalex.org/W2139542485","https://openalex.org/W2350287465","https://openalex.org/W2384269809","https://openalex.org/W4298114069","https://openalex.org/W2185903906","https://openalex.org/W2372403562","https://openalex.org/W2320957840"],"abstract_inverted_index":{"Taking":[0],"as":[1,69],"examples":[2],"a":[3,16,42,146],"series":[4],"of":[5,29,44,104,117,129,136,140],"oxiranes,":[6],"oxetanes,":[7],"and":[8,50,64],"oxathietanes":[9],"with":[10,41,60,81,150],"different":[11],"substituents,":[12,138],"we":[13,34,154],"study":[14,96],"in":[15,76,101,148,167],"systematic":[17],"way":[18],"the":[19,22,26,30,61,65,82,111,118,130,134,137,141,163,168],"role":[20],"that":[21,128,159],"latter":[23],"play":[24],"on":[25],"optical":[27,91],"rotation":[28,75,92],"molecules.":[31],"For":[32],"this,":[33],"use":[35],"time-dependent":[36],"density":[37],"functional":[38,63,120],"theory":[39],"together":[40],"hierarchy":[43],"Dunning's":[45],"basis":[46,67,84,131],"sets.":[47],"The":[48,94,114],"B3LYP":[49],"CAM-B3LYP":[51,62,102],"exchange-correlation":[52,119],"functionals":[53],"are":[54],"employed.":[55],"We":[56],"select":[57],"results":[58,108],"obtained":[59],"daug-cc-pVTZ":[66],"set":[68],"our":[70],"reference":[71,112],"values.":[72,113],"Additionally,":[73],"specific":[74],"all":[77],"systems":[78,158],"is":[79],"calculated":[80],"ORP":[83],"set,":[85],"specifically":[86],"designed":[87],"to":[88,110,122],"carry":[89],"out":[90],"calculations.":[93],"present":[95],"shows":[97],"its":[98],"good":[99],"performance":[100],"estimations":[103],"this":[105],"property,":[106],"providing":[107],"close":[109],"proper":[115],"choice":[116],"proves":[121],"be":[123],"much":[124],"more":[125],"important":[126],"than":[127],"set.":[132],"Considering":[133],"effect":[135],"some":[139],"presently":[142],"investigated":[143],"molecules":[144],"show":[145],"behavior":[147],"line":[149],"earlier":[151],"findings;":[152],"however":[153],"have":[155],"also":[156],"found":[157],"do":[160],"not":[161],"match":[162],"conclusions":[164],"previously":[165],"available":[166],"literature.":[169]},"counts_by_year":[{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}