Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/4620
Full metadata record
DC FieldValueLanguage
dc.contributor.authorElmacı, Nuran-
dc.contributor.authorYurtsever, Ersin-
dc.date.accessioned2016-05-10T07:40:36Z
dc.date.available2016-05-10T07:40:36Z
dc.date.issued2002-12
dc.identifier.citationElmacı, N., and Yurtsever, E. (2002). Thermochromism in oligothiophenes: The role of the internal rotation. Journal of Physical Chemistry A, 106(49), 11981-11986. doi:10.1021/jp026768ien_US
dc.identifier.issn1520-5215-
dc.identifier.issn1089-5639-
dc.identifier.urihttp://doi.org/10.1021/jp026768i
dc.identifier.urihttp://hdl.handle.net/11147/4620
dc.description.abstractThe relation between thermochromism in polythiophenes and the internal rotation is studied by density-functional theory (DFT). For head-to-tail methyl-substituted thiophenes, rotational potential maps of dimer and trimer are calculated. With time-dependent-DFT methodology the absorption spectra of these oligomers in UV-vis region are calculated as functions of the torsional angles. Theoretical temperature-dependent UV-vis spectra are generated from the distribution of torsional angles. The results show that the internal rotation alone is not sufficient to explain the mechanism of thermochromism.en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMolecular dynamicsen_US
dc.subjectOligothiophenesen_US
dc.subjectAbsorption spectroscopyen_US
dc.subjectEntropyen_US
dc.subjectHydrocarbonsen_US
dc.subjectHydrogen bondsen_US
dc.titleThermochromism in oligothiophenes: The role of the internal rotationen_US
dc.typeArticleen_US
dc.authoridTR9101en_US
dc.authoridTR7129en_US
dc.institutionauthorElmacı, Nuran-
dc.departmentIzmir Institute of Technology. Chemistryen_US
dc.identifier.volume106en_US
dc.identifier.issue49en_US
dc.identifier.startpage11981en_US
dc.identifier.endpage11986en_US
dc.identifier.wosWOS:000179732000017en_US
dc.identifier.scopus2-s2.0-0037069850en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1021/jp026768i-
dc.relation.doi10.1021/jp026768ien_US
dc.coverage.doi10.1021/jp026768ien_US
dc.identifier.scopusqualityQ1-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextWith Fulltext-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.dept04.01. Department of Chemistry-
Appears in Collections:Chemistry / Kimya
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Files in This Item:
File Description SizeFormat 
4620.pdfMakale184.06 kBAdobe PDFThumbnail
View/Open
Show simple item record

CORE Recommender

SCOPUSTM   
Citations

15
checked on Nov 26, 2022

WEB OF SCIENCETM
Citations

13
checked on Nov 26, 2022

Page view(s)

144
checked on Nov 28, 2022

Download(s)

170
checked on Nov 28, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.