{"id":"https://openalex.org/W7225795280","doi":"https://doi.org/10.1021/acs.jpcb.6c06209","title":"Conformational Transition of Diphenylthiourea upon Hydrogen-Bond Formation","display_name":"Conformational Transition of Diphenylthiourea upon Hydrogen-Bond Formation","publication_year":2026,"publication_date":"2026-11-11","ids":{"openalex":"https://openalex.org/W7225795280","doi":"https://doi.org/10.1021/acs.jpcb.6c06209"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.6c06209","doi":"https://doi.org/10.1021/acs.jpcb.6c06209","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.6c06209","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"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-140","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jpcb.6c06209","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5099024692","display_name":"Christin Waldorf","orcid":"https://orcid.org/0009-0002-8917-9299","observed_orcids":["https://orcid.org/0009-0002-8917-9299"]},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christin Waldorf","raw_affiliation_strings":["Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,"],"raw_orcid":"https://orcid.org/0009-0002-8917-9299","affiliations":[{"raw_affiliation_string":"Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,","institution_ids":["https://openalex.org/I4210095245"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043569610","display_name":"Lucas Gunkel","orcid":"https://orcid.org/0000-0001-6989-4231","observed_orcids":["https://orcid.org/0000-0001-6989-4231"]},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Lucas Gunkel","raw_affiliation_strings":["Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,","institution_ids":["https://openalex.org/I4210095245"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033780451","display_name":"Yuki Nagata","orcid":"https://orcid.org/0000-0001-9727-6641","observed_orcids":["https://orcid.org/0000-0001-9727-6641"]},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Yuki Nagata","raw_affiliation_strings":["Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,"],"raw_orcid":"https://orcid.org/0000-0001-9727-6641","affiliations":[{"raw_affiliation_string":"Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,","institution_ids":["https://openalex.org/I4210095245"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013053675","display_name":"Johannes Hunger","orcid":"https://orcid.org/0000-0002-4419-5220","observed_orcids":["https://orcid.org/0000-0002-4419-5220"]},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johannes Hunger","raw_affiliation_strings":["Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,"],"raw_orcid":"https://orcid.org/0000-0002-4419-5220","affiliations":[{"raw_affiliation_string":"Max-Planck Institute for Polymer Research , Ackermannweg 10 , ,","institution_ids":["https://openalex.org/I4210095245"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210095245"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7749000191688538,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.7749000191688538,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.16110000014305115,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.024299999698996544,"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"}}],"keywords":[],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5891000032424927},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5450999736785889},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5346999764442444},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.529699981212616},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.5045999884605408},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.4235000014305115},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4124000072479248},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.39719998836517334},{"id":"https://openalex.org/C71515424","wikidata":"https://www.wikidata.org/wiki/Q7370329","display_name":"Rotational\u2013vibrational coupling","level":3,"score":0.39649999141693115},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.36899998784065247},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.3668999969959259},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3635999858379364},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.36160001158714294},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.33390000462532043},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3319999873638153},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32690000534057617},{"id":"https://openalex.org/C194232998","wikidata":"https://www.wikidata.org/wiki/Q1606712","display_name":"Transition (genetics)","level":3,"score":0.3010999858379364},{"id":"https://openalex.org/C2780538656","wikidata":"https://www.wikidata.org/wiki/Q528995","display_name":"Thiourea","level":2,"score":0.29100000858306885},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.27869999408721924},{"id":"https://openalex.org/C205711294","wikidata":"https://www.wikidata.org/wiki/Q176953","display_name":"Rendering (computer graphics)","level":2,"score":0.27619999647140503},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.2628999948501587},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2599000036716461}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpcb.6c06209","doi":"https://doi.org/10.1021/acs.jpcb.6c06209","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.6c06209","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"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-140","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1021/acs.jpcb.6c06209","doi":"https://doi.org/10.1021/acs.jpcb.6c06209","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.6c06209","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"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-140","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W641544850","https://openalex.org/W1966751135","https://openalex.org/W1976642495","https://openalex.org/W1979857625","https://openalex.org/W1980929358","https://openalex.org/W1986597355","https://openalex.org/W1988091937","https://openalex.org/W2001805649","https://openalex.org/W2005619234","https://openalex.org/W2006885501","https://openalex.org/W2029961407","https://openalex.org/W2037014049","https://openalex.org/W2047524879","https://openalex.org/W2065056504","https://openalex.org/W2074566844","https://openalex.org/W2075711137","https://openalex.org/W2092157292","https://openalex.org/W2096441966","https://openalex.org/W2108583167","https://openalex.org/W2119396661","https://openalex.org/W2119547517","https://openalex.org/W2132525235","https://openalex.org/W2134019393","https://openalex.org/W2150697053","https://openalex.org/W2159379548","https://openalex.org/W2482999046","https://openalex.org/W2494325649","https://openalex.org/W2744038472","https://openalex.org/W2890625339","https://openalex.org/W2906072978","https://openalex.org/W2909164441","https://openalex.org/W2972059912","https://openalex.org/W2979533888","https://openalex.org/W3025949218","https://openalex.org/W3028177024","https://openalex.org/W3034310241","https://openalex.org/W3037293068","https://openalex.org/W3157676540","https://openalex.org/W3176566528","https://openalex.org/W3195588649","https://openalex.org/W3205039762","https://openalex.org/W4225283346","https://openalex.org/W4280552704","https://openalex.org/W4301606015","https://openalex.org/W4401916766","https://openalex.org/W4411201075"],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"Unraveling":[1],"the":[2,103,106,115,127],"fine":[3],"details":[4],"of":[5,31,83,100,130],"hydrogen-bond":[6,35,67],"structure":[7,129],"and":[8,43,69,120],"conformation":[9,108],"within":[10],"catalyst-substrate":[11],"complexes":[12],"is":[13,72],"key":[14],"to":[15,37,89,105,125],"advancing":[16],"organocatalysis.":[17],"By":[18],"employing":[19],"two-dimensional":[20],"infrared":[21],"spectroscopy,":[22],"this":[23],"work":[24],"provides":[25],"evidence":[26],"for":[27],"a":[28,63,98],"conformational":[29],"transition":[30,99],"diphenylthiourea,":[32],"induced":[33],"by":[34],"formation":[36],"1,3-diphenyl-2-propenone":[38],"in":[39,56,66,133],"solution.":[40],"Spectral":[41],"shifts":[42,86],"coupling":[44],"patterns":[45],"indicate":[46],"only":[47],"one":[48],"N\u2013H":[49],"(probed":[50],"here":[51],"via":[52],"N\u2013D)":[53],"donor":[54],"participating":[55],"hydrogen":[57],"bonding.":[58],"The":[59],"vibrational":[60,121],"spectra":[61],"reveal":[62],"striking":[64],"inhomogeneity":[65],"strength,":[68],"cross-peak":[70],"analysis":[71],"consistent":[73],"with":[74],"single-site":[75],"donor\u2013acceptor":[76],"geometry,":[77],"rendering":[78],"bifurcated":[79],"interactions":[80],"unlikely.":[81],"Comparison":[82],"experimental":[84],"spectral":[85],"upon":[87,109],"H-bonding":[88],"harmonic":[90],"frequencies":[91],"from":[92,102],"density":[93],"functional":[94],"theory":[95],"calculations":[96],"suggests":[97],"diphenylthiourea":[101],"cis\u2013trans":[104],"trans\u2013trans":[107],"H-bond":[110],"formation.":[111],"These":[112],"results":[113],"highlight":[114],"interplay":[116],"between":[117],"molecular":[118,128],"geometry":[119],"coupling,":[122],"thereby":[123],"helping":[124],"resolve":[126],"reactive":[131],"intermediates":[132],"thiourea":[134],"catalysis.":[135]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-11-12T00:00:00"}