{"id":"https://openalex.org/W1983683996","doi":"https://doi.org/10.1002/jcc.540160403","title":"SINDO1 study of the photoreaction of tetramethylene sulfone","display_name":"SINDO1 study of the photoreaction of tetramethylene sulfone","publication_year":1995,"publication_date":"1995-04-01","ids":{"openalex":"https://openalex.org/W1983683996","doi":"https://doi.org/10.1002/jcc.540160403","mag":"1983683996"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160403","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160403","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5082063023","display_name":"Heiko Gerwens","orcid":null},"institutions":[{"id":"https://openalex.org/I114112103","display_name":"Leibniz University Hannover","ror":"https://ror.org/0304hq317","country_code":"DE","type":"education","lineage":["https://openalex.org/I114112103"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Heiko Gerwens","raw_affiliation_strings":["Theoretische Chemie, Universita\u0308t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","Theoretische Chemie, Universit\u00e4t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretische Chemie, Universita\u0308t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]},{"raw_affiliation_string":"Theoretische Chemie, Universit\u00e4t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073997167","display_name":"Karl Jug","orcid":null},"institutions":[{"id":"https://openalex.org/I114112103","display_name":"Leibniz University Hannover","ror":"https://ror.org/0304hq317","country_code":"DE","type":"education","lineage":["https://openalex.org/I114112103"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Karl Jug","raw_affiliation_strings":["Theoretische Chemie, Universita\u0308t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","Theoretische Chemie, Universit\u00e4t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretische Chemie, Universita\u0308t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]},{"raw_affiliation_string":"Theoretische Chemie, Universit\u00e4t Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany","institution_ids":["https://openalex.org/I114112103"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5073997167"],"corresponding_institution_ids":["https://openalex.org/I114112103"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.76841774,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.69747613,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"4","first_page":"405","last_page":"413"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9994000196456909,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9994000196456909,"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/T10701","display_name":"Radical Photochemical Reactions","score":0.9988999962806702,"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/T10903","display_name":"Porphyrin and Phthalocyanine Chemistry","score":0.9937999844551086,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/diradical","display_name":"Diradical","score":0.9249534010887146},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7228488922119141},{"id":"https://openalex.org/keywords/sulfone","display_name":"Sulfone","score":0.7034621238708496},{"id":"https://openalex.org/keywords/singlet-state","display_name":"Singlet state","score":0.6682372093200684},{"id":"https://openalex.org/keywords/excited-state","display_name":"Excited state","score":0.5967473387718201},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5507014989852905},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.5033537745475769},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.4973888695240021},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.4606265127658844},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.21776512265205383},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.1836806833744049},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09644955396652222},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07428798079490662},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.06159737706184387}],"concepts":[{"id":"https://openalex.org/C117633835","wikidata":"https://www.wikidata.org/wiki/Q5280165","display_name":"Diradical","level":4,"score":0.9249534010887146},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7228488922119141},{"id":"https://openalex.org/C2778806918","wikidata":"https://www.wikidata.org/wiki/Q411193","display_name":"Sulfone","level":2,"score":0.7034621238708496},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.6682372093200684},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.5967473387718201},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5507014989852905},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.5033537745475769},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4973888695240021},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.4606265127658844},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.21776512265205383},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1836806833744049},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09644955396652222},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07428798079490662},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.06159737706184387}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160403","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160403","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7900000214576721,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W11974643","https://openalex.org/W67774090","https://openalex.org/W575353321","https://openalex.org/W1513881378","https://openalex.org/W1965540072","https://openalex.org/W1965613763","https://openalex.org/W1966423154","https://openalex.org/W1995461737","https://openalex.org/W2009177827","https://openalex.org/W2011214951","https://openalex.org/W2014154211","https://openalex.org/W2015182027","https://openalex.org/W2029135920","https://openalex.org/W2031735734","https://openalex.org/W2033264364","https://openalex.org/W2044665190","https://openalex.org/W2060705793","https://openalex.org/W2062703870","https://openalex.org/W2076781550","https://openalex.org/W2085564173","https://openalex.org/W2091102435","https://openalex.org/W2095255995","https://openalex.org/W2095387247","https://openalex.org/W2133723235","https://openalex.org/W2313344992","https://openalex.org/W2505442101","https://openalex.org/W2951106876","https://openalex.org/W2952876272","https://openalex.org/W4212997115","https://openalex.org/W4229616429","https://openalex.org/W4241406599"],"related_works":["https://openalex.org/W1985991255","https://openalex.org/W2549062830","https://openalex.org/W2086904014","https://openalex.org/W2013383360","https://openalex.org/W1983281670","https://openalex.org/W2008270188","https://openalex.org/W2318480191","https://openalex.org/W2072594892","https://openalex.org/W2053416331","https://openalex.org/W2042405859"],"abstract_inverted_index":{"Abstract":[0],"The":[1,22,53],"mechanism":[2],"of":[3,6,66],"the":[4,15,100],"photoreaction":[5],"tetramethylene":[7],"sulfone":[8],"(TMSO":[9],"2":[10],")":[11],"was":[12],"investigated":[13],"by":[14,38,45,124],"semiempirical":[16],"molecular":[17],"orbital":[18],"(MO)":[19],"method":[20],"SINDO1.":[21],"relevant":[23],"low\u2010lying":[24],"potential":[25],"energy":[26],"surfaces,":[27],"which":[28],"were":[29,36,113],"calculated":[30],"with":[31,89,120],"limited":[32],"configuration":[33],"interaction":[34],"(CI),":[35],"studied":[37],"optimizing":[39],"intermediates":[40],"and":[41,44],"transition":[42],"structures":[43],"introducing":[46],"linear":[47],"interpolations":[48],"between":[49],"these":[50],"stationary":[51],"points.":[52],"main":[54],"initial":[55],"reaction":[56,101,111],"step":[57],"for":[58,115],"all":[59,116],"important":[60,117],"products":[61,118],"is":[62,87],"an":[63,73,80],"\u03b1":[64],"cleavage":[65],"one":[67],"C\uf8ffS":[68],"bond.":[69],"This":[70],"leads":[71],"to":[72,107],"intermediate":[74],"that":[75],"can":[76],"be":[77],"classified":[78],"as":[79],"excited":[81],"singlet":[82],"diradical.":[83],"Its":[84],"electronic":[85],"structure":[86],"described":[88],"a":[90],"two\u2010electron,":[91],"three\u2010orbital":[92],"model.":[93],"Starting":[94],"from":[95],"this":[96],"initially":[97],"generated":[98],"intermediate,":[99],"branches":[102],"into":[103],"several":[104],"pathways":[105,112],"leading":[106],"various":[108],"products.":[109],"Feasible":[110],"established":[114],"consistent":[119],"experiments.":[121],"\u00a9":[122],"1995":[123],"John":[125],"Wiley":[126],"&":[127],"Sons,":[128],"Inc.":[129]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}