{"id":"https://openalex.org/W7224950866","doi":"https://doi.org/10.3390/ijms27219767","title":"Force-Induced Spiropyran\u2013Merocyanine Interconversion: An Enforced Geometry Optimization Study","display_name":"Force-Induced Spiropyran\u2013Merocyanine Interconversion: An Enforced Geometry Optimization Study","publication_year":2026,"publication_date":"2026-10-30","ids":{"openalex":"https://openalex.org/W7224950866","doi":"https://doi.org/10.3390/ijms27219767"},"language":"en","primary_location":{"id":"doi:10.3390/ijms27219767","doi":"https://doi.org/10.3390/ijms27219767","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms27219767","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/ijms27219767","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082676341","display_name":"Agnieszka Brzyska","orcid":"https://orcid.org/0000-0003-3088-3425","observed_orcids":["https://orcid.org/0000-0003-3088-3425"]},"institutions":[{"id":"https://openalex.org/I4210125256","display_name":"Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences","ror":"https://ror.org/02xvrx776","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210125256","https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Agnieszka Brzyska","raw_affiliation_strings":["Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Cracow, Poland"],"raw_orcid":"https://orcid.org/0000-0003-3088-3425","affiliations":[{"raw_affiliation_string":"Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Cracow, Poland","institution_ids":["https://openalex.org/I4210125256"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5082676341"],"corresponding_institution_ids":["https://openalex.org/I4210125256"],"apc_list":{"value":2900,"currency":"CHF","value_usd":3499},"apc_paid":{"value":2900,"currency":"CHF","value_usd":3499},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.70625601,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"27","issue":"21","first_page":"9767","last_page":"9767"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11708","display_name":"Photochromic and Fluorescence Chemistry","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11708","display_name":"Photochromic and Fluorescence Chemistry","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0008999999845400453,"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/T13253","display_name":"Chemical Reactions and Mechanisms","score":0.0005000000237487257,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/spiropyran","display_name":"spiropyran","score":0.9160000085830688},{"id":"https://openalex.org/keywords/merocyanine","display_name":"merocyanine","score":0.9980000257492065},{"id":"https://openalex.org/keywords/substituent-effects","display_name":"substituent effects","score":0.7170000076293945},{"id":"https://openalex.org/keywords/hammett-equation","display_name":"Hammett correlation","score":0.8199999928474426},{"id":"https://openalex.org/keywords/c-o-bond-cleavage","display_name":"C\u2013O bond cleavage","score":0.9190000295639038},{"id":"https://openalex.org/keywords/wiberg-bond-index","display_name":"Wiberg bond index","score":0.9359999895095825},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9620000123977661},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.7049999833106995},{"id":"https://openalex.org/keywords/cosmo-solvation","display_name":"COSMO solvation","score":0.8259999752044678},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.45100000500679016}],"concepts":[{"id":"https://openalex.org/C2780658000","wikidata":"https://www.wikidata.org/wiki/Q7578192","display_name":"Spiropyran","level":3,"score":0.8346999883651733},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.6751000285148621},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.5968000292778015},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5521000027656555},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.5149999856948853},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.5090000033378601},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.43779999017715454},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4271000027656555},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4194999933242798},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.41609999537467957},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.39899998903274536},{"id":"https://openalex.org/C3044715","wikidata":"https://www.wikidata.org/wiki/Q3952437","display_name":"Bond cleavage","level":3,"score":0.3935000002384186},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.38589999079704285},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3709000051021576},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.37049999833106995},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3700000047683716},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.3666999936103821},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3549000024795532},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.352400004863739},{"id":"https://openalex.org/C175156509","wikidata":"https://www.wikidata.org/wiki/Q1990218","display_name":"Cleavage (geology)","level":3,"score":0.3474000096321106},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3154999911785126},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2825999855995178},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2799000144004822},{"id":"https://openalex.org/C189237950","wikidata":"https://www.wikidata.org/wiki/Q2500758","display_name":"Stationary point","level":2,"score":0.27880001068115234},{"id":"https://openalex.org/C2987595161","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Optimization algorithm","level":2,"score":0.26989999413490295},{"id":"https://openalex.org/C175749648","wikidata":"https://www.wikidata.org/wiki/Q1068091","display_name":"Point particle","level":2,"score":0.2653000056743622},{"id":"https://openalex.org/C151342819","wikidata":"https://www.wikidata.org/wiki/Q62542","display_name":"Phase space","level":2,"score":0.26510000228881836},{"id":"https://openalex.org/C13355873","wikidata":"https://www.wikidata.org/wiki/Q2920850","display_name":"Connection (principal bundle)","level":2,"score":0.2538999915122986},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.25380000472068787},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2515999972820282}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3390/ijms27219767","doi":"https://doi.org/10.3390/ijms27219767","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms27219767","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.3390/ijms27219767","doi":"https://doi.org/10.3390/ijms27219767","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ijms27219767","pdf_url":null,"source":{"id":"https://openalex.org/S10623703","display_name":"International Journal of Molecular Sciences","issn_l":"1422-0067","issn":["1422-0067","1661-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","medline","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Molecular Sciences","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W1978757761","https://openalex.org/W2086180889","https://openalex.org/W7117661858","https://openalex.org/W7017279081","https://openalex.org/W7128014242","https://openalex.org/W2064931390","https://openalex.org/W4235444187","https://openalex.org/W2104061787","https://openalex.org/W6976917190","https://openalex.org/W3003115850"],"abstract_inverted_index":{"Mechanically":[0],"induced":[1],"spiropyran":[2,65],"(SP)\u2013merocyanine":[3],"(MC)":[4],"interconversion":[5],"was":[6],"examined":[7],"using":[8],"the":[9,16,27,33,51,59,67,94,109,126,131,168,173,181],"enforced":[10],"geometry":[11],"optimization":[12],"(EGO)":[13],"method":[14],"at":[15],"B3LYP/6-311G(d,p)":[17],"level.":[18],"The":[19,150],"calculations":[20],"followed":[21],"a":[22,73,140,143],"complete":[23],"mechanical":[24],"cycle":[25],"for":[26],"SP\u2013CH3":[28],"model:":[29],"tensile":[30],"opening":[31,70,82,88],"of":[32,50,93,108,125],"spiro":[34,111],"ring,":[35],"force":[36],"removal,":[37],"and":[38,48,84,97,123,134],"subsequent":[39],"compression.":[40],"This":[41],"allowed":[42],"both":[43],"SP":[44,53],"\u2192":[45],"MC":[46,156,175],"conversion":[47],"recovery":[49],"closed":[52],"structure":[54],"to":[55,117],"be":[56],"considered":[57],"within":[58],"same":[60],"computational":[61],"framework.":[62],"Across":[63],"eleven":[64],"derivatives,":[66],"first":[68],"observed":[69],"forces":[71],"show":[72],"clear":[74],"overall":[75],"Hammett-like":[76],"trend,":[77],"with":[78],"strongly":[79,85],"electron-withdrawing":[80],"substituents":[81,87],"earlier":[83],"electron-donating":[86],"later.":[89],"A":[90],"closer":[91],"analysis":[92],"H-,":[95],"NH2-,":[96],"Cl-substituted":[98],"systems":[99],"showed":[100],"that":[101],"C\u2013O":[102],"cleavage":[103],"is":[104,158,177],"accompanied":[105],"by":[106,180],"loss":[107],"localized":[110],"bond,":[112],"Wiberg":[113],"bond":[114,148],"indices":[115],"falling":[116],"values":[118],"near":[119],"zero,":[120],"charge":[121],"redistribution,":[122],"narrowing":[124],"HOMO\u2013LUMO":[127],"gap.":[128],"Calculations":[129],"in":[130,135],"gas":[132],"phase":[133],"thirteen":[136],"COSMO":[137],"environments":[138],"revealed":[139],"further":[141],"feature:":[142],"low-force":[144],"geometric":[145],"reorganization":[146],"precedes":[147],"cleavage.":[149],"solvent":[151],"also":[152],"influences":[153],"which":[154],"relaxed":[155],"conformer":[157],"reached,":[159],"giving":[160],"TTC,":[161],"CTC,":[162],"CCC,":[163],"or":[164],"CCT":[165],"structures.":[166],"Neither":[167],"calculated":[169],"ring-opening":[170],"point":[171],"nor":[172],"final":[174],"conformation":[176],"determined":[178],"solely":[179],"dielectric":[182],"constant.":[183]},"counts_by_year":[],"updated_date":"2026-11-01T11:40:01.658920","created_date":"2026-10-31T00:00:00"}