{"id":"https://openalex.org/W1959096929","doi":"https://doi.org/10.1039/b203915j","title":"Refined, scaled and canonical force fields for the cis- and trans-3-fluorostyrene conformers. An interplay between theoretical calculations, IR/Raman and INS data","display_name":"Refined, scaled and canonical force fields for the cis- and trans-3-fluorostyrene conformers. An interplay between theoretical calculations, IR/Raman and INS data","publication_year":2002,"publication_date":"2002-01-01","ids":{"openalex":"https://openalex.org/W1959096929","doi":"https://doi.org/10.1039/b203915j","mag":"1959096929"},"language":"en","primary_location":{"id":"doi:10.1039/b203915j","doi":"https://doi.org/10.1039/b203915j","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b203915j","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","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/A5079349987","display_name":"Jos\u00e9 M. Granadino\u2010Rold\u00e1n","orcid":"https://orcid.org/0000-0002-9527-1158","observed_orcids":["https://orcid.org/0000-0002-9527-1158"]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"J. M. Granadino-Rold\u00e1n","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041366232","display_name":"Manuel Fern\u00e1ndez\u2010G\u00f3mez","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"M. Fern\u00e1ndez-G\u00f3mez","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002764114","display_name":"Amparo Navarro","orcid":"https://orcid.org/0000-0001-9620-6668","observed_orcids":["https://orcid.org/0000-0001-9620-6668"]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"A. Navarro","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037556584","display_name":"Laure Camus","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1118541","display_name":"University of East Anglia","ror":"https://ror.org/026k5mg93","country_code":"GB","type":"education","lineage":["https://openalex.org/I1118541"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"L. M. Camus","raw_affiliation_strings":["School of Chemical Sciences, University of East Anglia, Norwich, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Sciences, University of East Anglia, Norwich, UK","institution_ids":["https://openalex.org/I1118541"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089128832","display_name":"Upali A. Jayasooriya","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1118541","display_name":"University of East Anglia","ror":"https://ror.org/026k5mg93","country_code":"GB","type":"education","lineage":["https://openalex.org/I1118541"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"U. A. Jayasooriya","raw_affiliation_strings":["School of Chemical Sciences, University of East Anglia, Norwich, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Sciences, University of East Anglia, Norwich, UK","institution_ids":["https://openalex.org/I1118541"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5041366232"],"corresponding_institution_ids":["https://openalex.org/I191420491"],"apc_list":null,"apc_paid":null,"fwci":0.2942,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.43249839,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"4","issue":"20","first_page":"4890","last_page":"4901"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.8931000232696533,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.8931000232696533,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.06830000132322311,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.022299999371170998,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"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/force-field-refinement","display_name":"force field refinement","score":0.7089999914169312},{"id":"https://openalex.org/keywords/cis-trans-conformers","display_name":"cis-trans conformers","score":0.6729999780654907},{"id":"https://openalex.org/keywords/infrared-and-raman-spectra","display_name":"IR and Raman spectra","score":0.6980000138282776},{"id":"https://openalex.org/keywords/inelastic-neutron-scattering","display_name":"inelastic neutron scattering","score":0.8130000233650208},{"id":"https://openalex.org/keywords/valence-force-field","display_name":"valence force field","score":0.5899999737739563},{"id":"https://openalex.org/keywords/planar-molecular-structure","display_name":"planar molecular structure","score":0.5239999890327454},{"id":"https://openalex.org/keywords/internal-rotation-barrier","display_name":"internal rotation barrier","score":0.8149999976158142}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8819916248321533},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.639765739440918},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6092444658279419},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.5027182102203369},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4977152645587921},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4891498386859894},{"id":"https://openalex.org/C2992321928","wikidata":"https://www.wikidata.org/wiki/Q170282","display_name":"Force constant","level":3,"score":0.4602239727973938},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.4532013535499573},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.43376410007476807},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.36740440130233765},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3129660189151764},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.17557212710380554},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16969969868659973},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14561083912849426},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12047514319419861},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07439348101615906}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/b203915j","doi":"https://doi.org/10.1039/b203915j","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b203915j","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},{"id":"pmh:oai:epubs.cclrc.ac.uk:work/4722","doi":null,"is_oa":false,"landing_page_url":"http://purl.org/net/epubs/work/4722","pdf_url":null,"source":{"id":"https://openalex.org/S4306400334","display_name":"Science and Technology Facilities Council","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I162524378","host_organization_name":"Science and Technology Facilities Council","host_organization_lineage":["https://openalex.org/I162524378"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:ueaeprints.uea.ac.uk:29783","doi":null,"is_oa":false,"landing_page_url":"https://ueaeprints.uea.ac.uk/id/eprint/29783/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400384","display_name":"UEA Digital Repository (University of East Anglia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1118541","host_organization_name":"University of East Anglia","host_organization_lineage":["https://openalex.org/I1118541"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323737","display_name":"Ministerio de Ciencia y Tecnolog\u00eda","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W369973514","https://openalex.org/W1984614201","https://openalex.org/W1993425072","https://openalex.org/W1997220843","https://openalex.org/W2000401662","https://openalex.org/W2000901899","https://openalex.org/W2001339066","https://openalex.org/W2014568884","https://openalex.org/W2014698996","https://openalex.org/W2014728666","https://openalex.org/W2016243713","https://openalex.org/W2016874829","https://openalex.org/W2019738575","https://openalex.org/W2021520540","https://openalex.org/W2023271753","https://openalex.org/W2024794715","https://openalex.org/W2030368115","https://openalex.org/W2037421404","https://openalex.org/W2049079467","https://openalex.org/W2050007224","https://openalex.org/W2052342076","https://openalex.org/W2052422206","https://openalex.org/W2055639835","https://openalex.org/W2057677361","https://openalex.org/W2057761950","https://openalex.org/W2058180553","https://openalex.org/W2064262385","https://openalex.org/W2066385658","https://openalex.org/W2069106299","https://openalex.org/W2075943146","https://openalex.org/W2123521979","https://openalex.org/W2127273595","https://openalex.org/W2312933617","https://openalex.org/W2943589324","https://openalex.org/W2949281668","https://openalex.org/W2953260208","https://openalex.org/W2984501823","https://openalex.org/W4205463329","https://openalex.org/W4239781016"],"related_works":["https://openalex.org/W2133347318","https://openalex.org/W2312933617","https://openalex.org/W2056378440","https://openalex.org/W2127553432","https://openalex.org/W2028800287","https://openalex.org/W2085722948","https://openalex.org/W4239781016","https://openalex.org/W2001371644","https://openalex.org/W2357648256","https://openalex.org/W1970584392"],"abstract_inverted_index":{"We":[0],"have":[1,120],"performed":[2],"a":[3,60,197],"force":[4,22,111,144,190],"field":[5],"calculation":[6],"for":[7,63,75,102,135,140,188,196],"3-fluorostyrene":[8],"following":[9],"the":[10,13,21,27,33,36,76,86,89,96,99,103,131,141,148,159,162,166,176,182,185,193,212],"refinement":[11,90],"and":[12,38,51,82,92,105,217],"scaling":[14,100,183],"methodologies,":[15],"starting":[16],"in":[17,66,85,95,114,123,130,154,171],"both":[18,64],"cases":[19],"from":[20,208],"constants":[23,112,145],"matrix":[24],"calculated":[25,77],"at":[26,44],"B3LYP/6-311++G**":[28],"level.":[29],"To":[30],"do":[31],"this,":[32],"structures":[34],"of":[35,47,88,98,116,125,175,211],"cis-":[37,104],"trans-":[39,106],"conformers":[40],"were":[41],"first":[42],"obtained":[43,113,187],"different":[45],"levels":[46],"theory.":[48],"While":[49],"HF":[50],"MP2":[52],"predict":[53],"non-planar":[54],"structures,":[55],"only":[56],"DFT":[57],"calculations":[58],"yield":[59],"planar":[61],"one":[62],"conformers,":[65,107],"agreement":[67],"with":[68,206],"experimental":[69],"data.":[70,220],"The":[71,109,137],"final":[72],"rms":[73],"deviations":[74],"wavenumbers":[78],"are":[79],"0.46":[80],"cm\u22121":[81,94],"0.23":[83],"cm\u22121,":[84],"case":[87,97],"method,":[91,101],"5.01":[93],"respectively.":[108],"refined":[110,138],"terms":[115,124],"independent":[117],"symmetry":[118],"coordinates":[119,129],"been":[121],"expressed":[122],"simple":[126],"valence":[127],"internal":[128,215],"unambiguous":[132],"canonical":[133],"form":[134],"comparison.":[136],"values":[139,186],"C\u2013C":[142,150,178,198],"stretching":[143],"suggest":[146],"that":[147],"vinyl":[149,163],"bond":[151,160],"is":[152,169],"similar":[153,170],"strength":[155,172],"to":[156,165,173,181,214],"ethene":[157],"while":[158],"connecting":[161],"moiety":[164],"benzene":[167,177],"ring":[168],"those":[174,207],"bonds.":[179],"As":[180],"procedure,":[184],"each":[189],"constant":[191],"match":[192],"characteristic":[194],"value":[195],"single":[199],"bond.":[200],"All":[201],"these":[202],"results":[203],"agree":[204],"well":[205],"an":[209],"analysis":[210],"barriers":[213],"rotation":[216],"also":[218],"geometric":[219]},"counts_by_year":[],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}
