Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/4620
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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.departmentİzmir 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.wosqualityN/A-
dc.identifier.scopusqualityQ2-
item.fulltextWith Fulltext-
item.grantfulltextopen-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.openairetypeArticle-
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
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