{"id":"https://openalex.org/W1995586783","doi":"https://doi.org/10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","title":"2,5-Dimethoxy-1,4-bis[2-(2,4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffraction","display_name":"2,5-Dimethoxy-1,4-bis[2-(2,4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffraction","publication_year":1996,"publication_date":"1996-12-01","ids":{"openalex":"https://openalex.org/W1995586783","doi":"https://doi.org/10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","mag":"1995586783"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","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/A5034316640","display_name":"Guang Wu","orcid":"https://orcid.org/0000-0003-0775-5759"},"institutions":[{"id":"https://openalex.org/I149213910","display_name":"University of Antwerp","ror":"https://ror.org/008x57b05","country_code":"BE","type":"education","lineage":["https://openalex.org/I149213910"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"G. Wu","raw_affiliation_strings":["University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium"],"affiliations":[{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]},{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090745346","display_name":"Sofie Jacobs","orcid":"https://orcid.org/0000-0002-1361-0970"},"institutions":[{"id":"https://openalex.org/I149213910","display_name":"University of Antwerp","ror":"https://ror.org/008x57b05","country_code":"BE","type":"education","lineage":["https://openalex.org/I149213910"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"S. Jacobs","raw_affiliation_strings":["University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium"],"affiliations":[{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]},{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113720179","display_name":"A. T. H. Lenstra","orcid":null},"institutions":[{"id":"https://openalex.org/I149213910","display_name":"University of Antwerp","ror":"https://ror.org/008x57b05","country_code":"BE","type":"education","lineage":["https://openalex.org/I149213910"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"A. T. H. Lenstra","raw_affiliation_strings":["University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium"],"affiliations":[{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]},{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079567785","display_name":"Christian Van Alsenoy","orcid":"https://orcid.org/0000-0001-9946-809X"},"institutions":[{"id":"https://openalex.org/I149213910","display_name":"University of Antwerp","ror":"https://ror.org/008x57b05","country_code":"BE","type":"education","lineage":["https://openalex.org/I149213910"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"C. van Alsenoy","raw_affiliation_strings":["University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium"],"affiliations":[{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]},{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089427195","display_name":"H. J. Geise","orcid":null},"institutions":[{"id":"https://openalex.org/I149213910","display_name":"University of Antwerp","ror":"https://ror.org/008x57b05","country_code":"BE","type":"education","lineage":["https://openalex.org/I149213910"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"H. J. Geise","raw_affiliation_strings":["University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium"],"affiliations":[{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]},{"raw_affiliation_string":"University of Antwerpen (UIA), Department of Chemistry, Universiteitsplein 1, B\u20102610, Wilrijk, Belgium","institution_ids":["https://openalex.org/I149213910"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5089427195"],"corresponding_institution_ids":["https://openalex.org/I149213910"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.8056,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.64293449,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"16","first_page":"1820","last_page":"1835"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9994999766349792,"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":0.9994999766349792,"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9991999864578247,"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":0.9983999729156494,"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/benzene","display_name":"Benzene","score":0.8193454146385193},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.775785505771637},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5925535559654236},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.5824469923973083},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.5805513262748718},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5533709526062012},{"id":"https://openalex.org/keywords/single-crystal","display_name":"Single crystal","score":0.5427234172821045},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance-spectroscopy","display_name":"Nuclear magnetic resonance spectroscopy","score":0.49387675523757935},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.48417478799819946},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4767899513244629},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4456920921802521},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3300952911376953},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.29263755679130554},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11355772614479065}],"concepts":[{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.8193454146385193},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.775785505771637},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5925535559654236},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5824469923973083},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.5805513262748718},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5533709526062012},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.5427234172821045},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.49387675523757935},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.48417478799819946},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4767899513244629},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4456920921802521},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3300952911376953},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.29263755679130554},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11355772614479065}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199612)17:16<1820::aid-jcc3>3.0.co;2-p","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":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W625827176","https://openalex.org/W1546089735","https://openalex.org/W1968644557","https://openalex.org/W1972892278","https://openalex.org/W1983020400","https://openalex.org/W1989303772","https://openalex.org/W1993956252","https://openalex.org/W2001010796","https://openalex.org/W2002444691","https://openalex.org/W2011805684","https://openalex.org/W2012145486","https://openalex.org/W2014713312","https://openalex.org/W2029053529","https://openalex.org/W2032119760","https://openalex.org/W2032979490","https://openalex.org/W2048445258","https://openalex.org/W2059840345","https://openalex.org/W2063222925","https://openalex.org/W2067608326","https://openalex.org/W2067928593","https://openalex.org/W2068238636","https://openalex.org/W2070255864","https://openalex.org/W2072231531","https://openalex.org/W2077973224","https://openalex.org/W2080329566","https://openalex.org/W2088720748","https://openalex.org/W2115073732","https://openalex.org/W2115878464","https://openalex.org/W2127336290","https://openalex.org/W2171408801","https://openalex.org/W2316663502","https://openalex.org/W2952938153"],"related_works":["https://openalex.org/W3027016565","https://openalex.org/W123874623","https://openalex.org/W2380764344","https://openalex.org/W1912959589","https://openalex.org/W2028872807","https://openalex.org/W2048564905","https://openalex.org/W2201574675","https://openalex.org/W464898916","https://openalex.org/W2331270616","https://openalex.org/W1977469259"],"abstract_inverted_index":{"The":[0,17,39,66],"configurational":[1],"isomers":[2],"of":[3,29,41,43,68,74],"2,5-dimethoxy-1,4-bis-[2-(2,4-dimethoxyphenyl)ethenyl]benzene":[4],"have":[5],"been":[6],"investigated":[7],"by":[8,21,92],"ab":[9],"initio":[10],"(4-21G":[11],"level)":[12],"and":[13,22,36,50,80],"MOPAC-AM1":[14],"semiempirical":[15],"methods.":[16],"calculations":[18],"were":[19,54],"guided":[20],"compared":[23],"with":[24,58],"single":[25],"crystal":[26],"X-ray":[27],"results":[28],"the":[30,44,48,51],"trans,trans-isomer":[31],"determined":[32],"at":[33],"298":[34],"K":[35],"103":[37],"K.":[38],"barriers":[40],"rotation":[42],"latter":[45],"isomer":[46],"in":[47,61],"free":[49],"solid":[52],"state":[53],"enumerated.":[55],"A":[56],"comparison":[57],"related":[59],"molecules,":[60],"particular":[62],"1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene,":[63],"is":[64,70],"made.":[65],"positioning":[67],"substituents":[69],"shown":[71],"to":[72],"be":[73],"importance":[75],"for":[76,86],"ring":[77],"rotational":[78],"movements":[79],"NMR":[81],"shifts,":[82],"as":[83,85],"well":[84],"UV":[87],"/Vis":[88],"spectroscopy.":[89],"\u00a9":[90],"1996":[91],"John":[93],"Wiley":[94],"&":[95],"Sons,":[96],"Inc.":[97]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}