{"id":"https://openalex.org/W2113962847","doi":"https://doi.org/10.1021/jp710201q","title":"Effects of Complex Formation on Vibrational Circular Dichroism Spectra","display_name":"Effects of Complex Formation on Vibrational Circular Dichroism Spectra","publication_year":2008,"publication_date":"2008-07-01","ids":{"openalex":"https://openalex.org/W2113962847","doi":"https://doi.org/10.1021/jp710201q","mag":"2113962847","pmid":"https://pubmed.ncbi.nlm.nih.gov/18610942"},"language":"en","primary_location":{"id":"doi:10.1021/jp710201q","doi":"https://doi.org/10.1021/jp710201q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp710201q","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5020775437","display_name":"Valentin Paul Nicu","orcid":"https://orcid.org/0000-0001-6110-117X","observed_orcids":["https://orcid.org/0000-0001-6110-117X"]},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]},{"id":"https://openalex.org/I4405253565","display_name":"Laboratory of Physical Chemistry","ror":"https://ror.org/00v171g37","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I4405253565"]},{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["CH","NL"],"is_corresponding":true,"raw_author_name":"Valentin Paul Nicu","raw_affiliation_strings":["Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, and Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, and Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland","institution_ids":["https://openalex.org/I35440088","https://openalex.org/I4405253565","https://openalex.org/I865915315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029676676","display_name":"Evert Jan Baerends","orcid":"https://orcid.org/0000-0002-3045-4906","observed_orcids":["https://orcid.org/0000-0002-3045-4906"]},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]},{"id":"https://openalex.org/I4405253565","display_name":"Laboratory of Physical Chemistry","ror":"https://ror.org/00v171g37","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I4405253565"]},{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["CH","NL"],"is_corresponding":true,"raw_author_name":"Evert Jan Baerends","raw_affiliation_strings":["Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, and Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, and Laboratorium f\u00fcr Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland","institution_ids":["https://openalex.org/I35440088","https://openalex.org/I4405253565","https://openalex.org/I865915315"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5020775437","https://openalex.org/A5029676676"],"corresponding_institution_ids":["https://openalex.org/I35440088","https://openalex.org/I4405253565","https://openalex.org/I865915315"],"apc_list":null,"apc_paid":null,"fwci":5.0314,"has_fulltext":false,"cited_by_count":83,"citation_normalized_percentile":{"value":0.96644146,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"112","issue":"30","first_page":"6978","last_page":"6991"},"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.00019999999494757503,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":9.999999747378752e-05,"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/vibrational-circular-dichroism","display_name":"vibrational circular dichroism","score":0.996999979019165},{"id":"https://openalex.org/keywords/complex-formation","display_name":"complex formation","score":0.6710000038146973},{"id":"https://openalex.org/keywords/rotatory-strength","display_name":"rotational strength","score":0.574999988079071},{"id":"https://openalex.org/keywords/absolute-configuration","display_name":"absolute configuration","score":0.7379999756813049},{"id":"https://openalex.org/keywords/chiral-compounds","display_name":"chiral compounds","score":0.5860000252723694},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7360000014305115},{"id":"https://openalex.org/keywords/ammonia","display_name":"ammonia","score":0.5820000171661377},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.4490000009536743},{"id":"https://openalex.org/keywords/transition-dipole-moment","display_name":"transition dipole moment","score":0.6690000295639038}],"concepts":[{"id":"https://openalex.org/C189010761","wikidata":"https://www.wikidata.org/wiki/Q7924663","display_name":"Vibrational circular dichroism","level":3,"score":0.862788200378418},{"id":"https://openalex.org/C133571119","wikidata":"https://www.wikidata.org/wiki/Q899102","display_name":"Circular dichroism","level":2,"score":0.687746524810791},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.5492860078811646},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.402369886636734},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3943392038345337},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3352218568325043},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3115612864494324},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.31007301807403564},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06784078478813171}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/jp710201q","doi":"https://doi.org/10.1021/jp710201q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp710201q","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:18610942","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18610942","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. A","raw_type":"Journal Article"},{"id":"pmh:oai:research.vu.nl:openaire_cris_publications/182a8ec0-f9aa-42ee-ba20-ccea75cd3cf3","doi":null,"is_oa":false,"landing_page_url":"https://research.vu.nl/en/publications/182a8ec0-f9aa-42ee-ba20-ccea75cd3cf3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401107","display_name":"VU Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I865915315","host_organization_name":"Vrije Universiteit Amsterdam","host_organization_lineage":["https://openalex.org/I865915315"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Nicu, V P, Neugebauer, J & Baerends, E J 2008, 'Effects of complex formation on vibrational circular dichroism spectra', Journal of Physical Chemistry A, vol. 112, no. 30, pp. 6978-91. https://doi.org/10.1021/jp710201q","raw_type":"article"},{"id":"pmh:vu:oai:research.vu.nl:publications/182a8ec0-f9aa-42ee-ba20-ccea75cd3cf3","doi":null,"is_oa":false,"landing_page_url":"https://research.vu.nl/en/publications/182a8ec0-f9aa-42ee-ba20-ccea75cd3cf3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry A, 112(30), 6978 - 91. American Chemical Society","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1964337872","https://openalex.org/W1967698682","https://openalex.org/W1968853883","https://openalex.org/W1972748216","https://openalex.org/W1973812465","https://openalex.org/W1975043997","https://openalex.org/W1996393190","https://openalex.org/W1999696362","https://openalex.org/W2005758613","https://openalex.org/W2005959967","https://openalex.org/W2006405873","https://openalex.org/W2007388621","https://openalex.org/W2007972848","https://openalex.org/W2015719761","https://openalex.org/W2019669488","https://openalex.org/W2020040629","https://openalex.org/W2028096545","https://openalex.org/W2041113316","https://openalex.org/W2042935274","https://openalex.org/W2061046283","https://openalex.org/W2064018465","https://openalex.org/W2070058292","https://openalex.org/W2074663769","https://openalex.org/W2084897153","https://openalex.org/W2091396606","https://openalex.org/W2139746868","https://openalex.org/W2150345533","https://openalex.org/W2151324716","https://openalex.org/W2912884946"],"related_works":["https://openalex.org/W1967698682","https://openalex.org/W36889107","https://openalex.org/W1966519714","https://openalex.org/W2342339881","https://openalex.org/W2062035665","https://openalex.org/W1996302239","https://openalex.org/W2994760913","https://openalex.org/W1495478143","https://openalex.org/W2995118335","https://openalex.org/W140575714"],"abstract_inverted_index":{"The":[0,23],"determination":[1,254],"of":[2,5,36,43,62,84,90,101,130,137,139,154,159,170,176,186,195,210,255],"absolute":[3,41,257],"configurations":[4],"chiral":[6,107],"compounds":[7],"using":[8],"VCD":[9,60,174,218],"is":[10,25,50],"performed":[11],"by":[12,88,167],"comparing":[13],"measured":[14,74],"vibrational":[15],"circular":[16],"dichroism":[17],"(VCD)":[18],"spectra":[19,73],"with":[20,243],"calculated":[21],"spectra.":[22],"process":[24],"based":[26],"on":[27,54],"two":[28,31],"facts:":[29],"the":[30,40,44,48,72,98,112,127,155,171,208,228,232,253,256],"enantiomers":[32],"have":[33,79],"rotational":[34,128,140,150,219],"strengths":[35,129,141,151],"opposite":[37],"sign,":[38],"and":[39,173,184,201,234],"configuration":[42],"molecule":[45,93],"used":[46,251],"in":[47,75,126,145,179],"calculation":[49,221],"known.":[51],"However,":[52],"calculations":[53],"isolated":[55],"molecules":[56],"very":[57,63,123],"often":[58],"predict":[59],"intensities":[61,175],"different":[64,68],"magnitude":[65,146],"or":[66,122],"even":[67],"signs":[69],"compared":[70],"to":[71,94,111,135],"solution.":[76],"Therefore,":[77],"we":[78,115,213],"carefully":[80],"analyzed":[81],"what":[82],"type":[83],"changes":[85,125,136,144],"are":[86],"induced":[87],"complexation":[89],"a":[91,95,105],"solvent":[92,157],"solute.":[96],"In":[97,191],"theoretical":[99],"example":[100],"benzoyl-benzoic":[102],"acid":[103],"(in":[104],"particular":[106],"conformation)":[108],"hydrogen":[109,180],"bonded":[110],"achiral":[113,156],"NH3,":[114],"distinguish":[116],"six":[117],"cases,":[118],"ranging":[119],"from":[120,246],"no":[121],"small":[124],"solute":[131],"modes":[132,153,177],"(case":[133,142,147,182,189],"A)":[134],"sign":[138],"B),":[143],"C),":[148],"nonzero":[149],"for":[152,217,224,252],"(\"transfer":[158],"chirality\",":[160],"case":[161],"D),":[162],"large":[163],"frequency":[164],"shifts":[165],"accompanied":[166],"giant":[168],"enhancements":[169],"IR":[172],"involved":[178],"bonding":[181],"E),":[183],"emergence":[185],"new":[187],"peaks":[188],"F).":[190],"this":[192],"work,":[193],"all":[194],"these":[196],"situations":[197],"will":[198,204],"be":[199,205,250],"discussed":[200],"their":[202],"origin":[203],"elucidated.":[206],"On":[207],"basis":[209],"our":[211],"analysis,":[212],"advocate":[214],"that":[215],"codes":[216],"strength":[220],"should":[222,249],"output":[223],"each":[225],"mode":[226],"i":[227],"angle":[229],"xi(i)":[230],"between":[231],"electric":[233],"magnetic":[235],"transition":[236],"dipole":[237],"moments":[238],"because":[239],"only":[240],"\"robust":[241],"modes\"":[242],"xi":[244],"far":[245],"90":[247],"degrees":[248],"configuration.":[258]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":4}],"updated_date":"2026-10-18T09:31:52.927876","created_date":"2016-06-24T00:00:00"}
