{"id":"https://openalex.org/W1968730032","doi":"https://doi.org/10.1016/j.comptc.2014.06.014","title":"DFT study of the rearrangement of 5-oxymethyl-1,3-oxathiolane-2-imine to thiiran-2-ylmethyl carbamate","display_name":"DFT study of the rearrangement of 5-oxymethyl-1,3-oxathiolane-2-imine to thiiran-2-ylmethyl carbamate","publication_year":2014,"publication_date":"2014-06-28","ids":{"openalex":"https://openalex.org/W1968730032","doi":"https://doi.org/10.1016/j.comptc.2014.06.014","mag":"1968730032"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2014.06.014","doi":"https://doi.org/10.1016/j.comptc.2014.06.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.06.014","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical 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/A5068518692","display_name":"Vadim Andreevich Shiryaev","orcid":"https://orcid.org/0000-0002-6710-0722","observed_orcids":["https://orcid.org/0000-0002-6710-0722"]},"institutions":[{"id":"https://openalex.org/I3123529209","display_name":"Samara State Technical University","ror":"https://ror.org/05t58bx13","country_code":"RU","type":"education","lineage":["https://openalex.org/I3123529209"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vadim A. Shiryaev","raw_affiliation_strings":["Department of Organic Chemistry, Samara State Technical University, Samara 443100, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Samara State Technical University, Samara 443100, Russia","institution_ids":["https://openalex.org/I3123529209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049520604","display_name":"A. K. Shiryaev","orcid":"https://orcid.org/0000-0001-9165-869X","observed_orcids":["https://orcid.org/0000-0001-9165-869X"]},"institutions":[{"id":"https://openalex.org/I3123529209","display_name":"Samara State Technical University","ror":"https://ror.org/05t58bx13","country_code":"RU","type":"education","lineage":["https://openalex.org/I3123529209"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Andrey K. Shiryaev","raw_affiliation_strings":["Department of Organic Chemistry, Samara State Technical University, Samara 443100, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Samara State Technical University, Samara 443100, Russia","institution_ids":["https://openalex.org/I3123529209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5049520604"],"corresponding_institution_ids":["https://openalex.org/I3123529209"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":0.1357,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.43596585,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"1044","issue":null,"first_page":"87","last_page":"93"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.885699987411499,"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"}},"topics":[{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.885699987411499,"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"}},{"id":"https://openalex.org/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.03200000151991844,"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"}},{"id":"https://openalex.org/T13876","display_name":"Chemical synthesis and pharmacological studies","score":0.023099999874830246,"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/rearrangement","display_name":"rearrangement","score":0.6230000257492065},{"id":"https://openalex.org/keywords/thiiranes","display_name":"thiiranes","score":0.6520000100135803},{"id":"https://openalex.org/keywords/deacylation","display_name":"deacylation","score":0.8489999771118164},{"id":"https://openalex.org/keywords/zwitterionic-intermediate","display_name":"zwitterionic intermediate","score":0.6470000147819519},{"id":"https://openalex.org/keywords/reaction-energy-barrier","display_name":"reaction barriers","score":0.7099999785423279}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9282886981964111},{"id":"https://openalex.org/C2776573223","wikidata":"https://www.wikidata.org/wiki/Q408057","display_name":"Imine","level":3,"score":0.8979570865631104},{"id":"https://openalex.org/C24961977","wikidata":"https://www.wikidata.org/wiki/Q225972","display_name":"Bicyclic molecule","level":2,"score":0.6862554550170898},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.5037702918052673},{"id":"https://openalex.org/C2780520622","wikidata":"https://www.wikidata.org/wiki/Q413606","display_name":"Thiocarbamate","level":2,"score":0.45868825912475586},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.42484188079833984},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.41760823130607605},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1542486548423767},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.09971544146537781}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.comptc.2014.06.014","doi":"https://doi.org/10.1016/j.comptc.2014.06.014","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.06.014","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G4564363526","display_name":null,"funder_award_id":"N 2014/199-1440","funder_id":"https://openalex.org/F4320321912","funder_display_name":"Ministry of Education and Science of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320321912","display_name":"Ministry of Education and Science of the Russian Federation","ror":"https://ror.org/00ghqgy32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W137571763","https://openalex.org/W1906399020","https://openalex.org/W2008146115","https://openalex.org/W2018980131","https://openalex.org/W2041613274","https://openalex.org/W2066753106","https://openalex.org/W2082619307","https://openalex.org/W2088233530","https://openalex.org/W2151310033","https://openalex.org/W2152508305","https://openalex.org/W2322886596","https://openalex.org/W2496774852","https://openalex.org/W2949397953","https://openalex.org/W2952490573","https://openalex.org/W4236896953"],"related_works":["https://openalex.org/W1996268614","https://openalex.org/W2030782008","https://openalex.org/W2132234985","https://openalex.org/W2093496837","https://openalex.org/W2032081874","https://openalex.org/W2048686242","https://openalex.org/W2950457526","https://openalex.org/W1970827063","https://openalex.org/W2315224171","https://openalex.org/W2318672447"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2016,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}