{"id":"https://openalex.org/W1971700110","doi":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","title":"Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study","display_name":"Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study","publication_year":1997,"publication_date":"1997-04-15","ids":{"openalex":"https://openalex.org/W1971700110","doi":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","mag":"1971700110"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","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":null,"display_name":"L\ufffdszl\ufffd Nyul\ufffdszi","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"L\ufffdszl\ufffd Nyul\ufffdszi","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Gell\u00e9rt t\u00e9r 4, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Gell\u00e9rt t\u00e9r 4, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":null,"display_name":"P\ufffdter V\ufffdrnai","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"P\ufffdter V\ufffdrnai","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Gell\u00e9rt t\u00e9r 4, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H\u20101521 Budapest, Gell\u00e9rt t\u00e9r 4, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007746845","display_name":"Wolfgang Eisfeld","orcid":"https://orcid.org/0000-0002-3691-730X"},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]},{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["DE","US"],"is_corresponding":false,"raw_author_name":"Wolfgang Eisfeld","raw_affiliation_strings":["Fachbereich Chemie der Universita\u0308t Kaiserslautern, D-67663 Kaiserslautern, Erwin Schro\u0308dinger Strasse, Germany","Fachbereich Chemie der Universit\u00e4t Kaiserslautern, D\u201067663 Kaiserslautern, Erwin Schr\u00f6dinger Strasse, Germany"],"affiliations":[{"raw_affiliation_string":"Fachbereich Chemie der Universita\u0308t Kaiserslautern, D-67663 Kaiserslautern, Erwin Schro\u0308dinger Strasse, Germany","institution_ids":["https://openalex.org/I153267046"]},{"raw_affiliation_string":"Fachbereich Chemie der Universit\u00e4t Kaiserslautern, D\u201067663 Kaiserslautern, Erwin Schr\u00f6dinger Strasse, Germany","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047848437","display_name":"Manfred Regitz","orcid":null},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]},{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["DE","US"],"is_corresponding":true,"raw_author_name":"Manfred Regitz","raw_affiliation_strings":["Fachbereich Chemie der Universita\u0308t Kaiserslautern, D-67663 Kaiserslautern, Erwin Schro\u0308dinger Strasse, Germany","Fachbereich Chemie der Universit\u00e4t Kaiserslautern, D\u201067663 Kaiserslautern, Erwin Schr\u00f6dinger Strasse, Germany"],"affiliations":[{"raw_affiliation_string":"Fachbereich Chemie der Universita\u0308t Kaiserslautern, D-67663 Kaiserslautern, Erwin Schro\u0308dinger Strasse, Germany","institution_ids":["https://openalex.org/I153267046"]},{"raw_affiliation_string":"Fachbereich Chemie der Universit\u00e4t Kaiserslautern, D\u201067663 Kaiserslautern, Erwin Schr\u00f6dinger Strasse, Germany","institution_ids":["https://openalex.org/I203455613"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5047848437"],"corresponding_institution_ids":["https://openalex.org/I153267046","https://openalex.org/I203455613"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.9964,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.82782497,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"18","issue":"5","first_page":"609","last_page":"616"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9973999857902527,"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9973999857902527,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9955000281333923,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11445","display_name":"Origins and Evolution of Life","score":0.991599977016449,"subfield":{"id":"https://openalex.org/subfields/3103","display_name":"Astronomy and Astrophysics"},"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/chemistry","display_name":"Chemistry","score":0.768593966960907},{"id":"https://openalex.org/keywords/cycloaddition","display_name":"Cycloaddition","score":0.7413671016693115},{"id":"https://openalex.org/keywords/diazomethane","display_name":"Diazomethane","score":0.7277328968048096},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.7274130582809448},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7079693078994751},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6235076189041138},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5700041055679321},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.5606071949005127},{"id":"https://openalex.org/keywords/regioselectivity","display_name":"Regioselectivity","score":0.5520581603050232},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.44713494181632996},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3667718172073364},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.29304617643356323},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2540847063064575},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12313476204872131},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.09360101819038391}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.768593966960907},{"id":"https://openalex.org/C2779664164","wikidata":"https://www.wikidata.org/wiki/Q898648","display_name":"Cycloaddition","level":3,"score":0.7413671016693115},{"id":"https://openalex.org/C2780374730","wikidata":"https://www.wikidata.org/wiki/Q413683","display_name":"Diazomethane","level":2,"score":0.7277328968048096},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.7274130582809448},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7079693078994751},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6235076189041138},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5700041055679321},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.5606071949005127},{"id":"https://openalex.org/C59759590","wikidata":"https://www.wikidata.org/wiki/Q2275927","display_name":"Regioselectivity","level":3,"score":0.5520581603050232},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.44713494181632996},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3667718172073364},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.29304617643356323},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2540847063064575},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12313476204872131},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.09360101819038391}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970415)18:5<609::aid-jcc2>3.0.co;2-r","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8999999761581421}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W308477383","https://openalex.org/W1488119594","https://openalex.org/W1968208318","https://openalex.org/W1969116739","https://openalex.org/W1975919987","https://openalex.org/W1983043601","https://openalex.org/W2007547299","https://openalex.org/W2008444694","https://openalex.org/W2015879124","https://openalex.org/W2022921279","https://openalex.org/W2029307148","https://openalex.org/W2042103541","https://openalex.org/W2051094745","https://openalex.org/W2054058872","https://openalex.org/W2057649888","https://openalex.org/W2059268864","https://openalex.org/W2062803430","https://openalex.org/W2080435995","https://openalex.org/W2081502132","https://openalex.org/W2085196971","https://openalex.org/W2086957099","https://openalex.org/W2094014451","https://openalex.org/W2113177247","https://openalex.org/W2134442115","https://openalex.org/W2148941593","https://openalex.org/W2406465441","https://openalex.org/W2950721188","https://openalex.org/W2950884861","https://openalex.org/W2952251850","https://openalex.org/W2952279397","https://openalex.org/W2952344990","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2089141252","https://openalex.org/W1968238441","https://openalex.org/W2085271587","https://openalex.org/W2072016216","https://openalex.org/W1998004681","https://openalex.org/W2072108342","https://openalex.org/W2551053325","https://openalex.org/W4294991667","https://openalex.org/W3013683052","https://openalex.org/W1995363368"],"abstract_inverted_index":{"The":[0,33,105,147],"[3":[1],"+":[2,95,97,159,169],"2]":[3],"cycloaddition":[4],"reaction":[5,37],"of":[6,14,35,87,132,150,162,166,186,192,202],"phosphaacetylene":[7],"with":[8,72],"diazomethane":[9],"was":[10,21,77,153],"investigated":[11],"by":[12,41,130,212],"means":[13],"high":[15],"level":[16,161],"ab":[17],"initio":[18],"calculations.":[19],"It":[20],"deduced":[22],"that":[23,50],"the":[24,36,42,46,53,59,63,66,70,85,109,121,125,133,136,140,157,167,173,183,187,190,193,197,203],"aromatic":[25],"diazaphosphole":[26],"is":[27,38,114,180],"formed":[28],"via":[29],"a":[30,176],"nonaromatic":[31],"intermediate.":[32],"regiospecificity":[34],"thus":[39],"determined":[40],"energy":[43,106,137,149],"difference":[44,107],"between":[45,108,139],"two":[47,54,73,110,126,141],"transition":[48,60,111,142],"states":[49,61],"lead":[51],"to":[52,69,79],"possible":[55],"regioisomeric":[56],"intermediates.":[57],"Of":[58],"in":[62,124,182,207],"concerted":[64],"pathways,":[65],"one":[67],"leading":[68],"regioisomer":[71],"PC":[74],"bonds":[75],"(3)":[76],"found":[78],"be":[80],"more":[81],"stable":[82,178],"at":[83,156,196],"all":[84],"levels":[86],"theory":[88,163],"investigated,":[89],"including":[90],"coupled-cluster":[91],"singles":[92],"doubles":[93],"(CCSD)(T)/6-311":[94],"G*//M\u00f8ller-Plessett(MP)2/6-311":[96],"G*":[98,160,170],"(+":[99],"basis":[100],"set":[101],"superposition,":[102],"BSSE,":[103],"correction).":[104],"states,":[112],"however,":[113],"always":[115],"less":[116],"than":[117],"2":[118],"kcal/mol.":[119],"When":[120],"free":[122,148],"energies":[123],"reactions":[127],"are":[128],"calculated":[129],"use":[131,165],"harmonic":[134],"frequencies,":[135],"separation":[138],"structures":[143],"remains":[144],"practically":[145],"unchanged.":[146],"activation":[151],"\u0394G\u2020":[152],"21":[154],"kcal/mol":[155],"CCSD(T)/6-311":[158],"and":[164,200],"MP2/6-31":[168],"frequencies.":[171],"At":[172],"MP2":[174],"level,":[175,199],"rather":[177],"complex":[179],"obtained":[181],"initial":[184],"phase":[185],"reaction.":[188],"However,":[189],"stability":[191],"complexes":[194],"decreases":[195],"CCSD(T)":[198],"application":[201],"BSSE":[204],"correction":[205],"results":[206],"unstable":[208],"complexes.":[209],"\u00a9":[210],"1997":[211],"John":[213],"Wiley":[214],"&":[215],"Sons,":[216],"Inc.":[217]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2016-06-24T00:00:00"}
