Thermochromism in Oligothiophenes: the Role of the Internal Rotation
| dc.contributor.author | Elmacı, Nuran | |
| dc.contributor.author | Yurtsever, Ersin | |
| dc.coverage.doi | 10.1021/jp026768i | |
| dc.date.accessioned | 2016-05-10T07:40:36Z | |
| dc.date.available | 2016-05-10T07:40:36Z | |
| dc.date.issued | 2002 | |
| dc.description.abstract | The 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.identifier.citation | Elmacı, 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/jp026768i | en_US |
| dc.identifier.doi | 10.1021/jp026768i | |
| dc.identifier.doi | 10.1021/jp026768i | en_US |
| dc.identifier.issn | 1520-5215 | |
| dc.identifier.issn | 1089-5639 | |
| dc.identifier.scopus | 2-s2.0-0037069850 | |
| dc.identifier.uri | http://doi.org/10.1021/jp026768i | |
| dc.identifier.uri | https://hdl.handle.net/11147/4620 | |
| dc.language.iso | en | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Molecular dynamics | en_US |
| dc.subject | Oligothiophenes | en_US |
| dc.subject | Absorption spectroscopy | en_US |
| dc.subject | Entropy | en_US |
| dc.subject | Hydrocarbons | en_US |
| dc.subject | Hydrogen bonds | en_US |
| dc.title | Thermochromism in Oligothiophenes: the Role of the Internal Rotation | en_US |
| dc.type | Article | en_US |
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| gdc.author.institutional | Elmacı, Nuran | |
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| gdc.description.department | İzmir Institute of Technology. Chemistry | en_US |
| gdc.description.endpage | 11986 | en_US |
| gdc.description.issue | 49 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| gdc.description.scopusquality | Q2 | |
| gdc.description.startpage | 11981 | en_US |
| gdc.description.volume | 106 | en_US |
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| gdc.oaire.keywords | Absorption spectroscopy | |
| gdc.oaire.keywords | Entropy | |
| gdc.oaire.keywords | Oligothiophenes | |
| gdc.oaire.keywords | Molecular dynamics | |
| gdc.oaire.keywords | Hydrocarbons | |
| gdc.oaire.keywords | Hydrogen bonds | |
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