Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study
Show simple item record
dc.contributor.author |
Aspuru-Guzik, Alan
|
|
dc.contributor.author |
Delgado, Carmen Ruiz |
|
dc.contributor.author |
Ferrón, Cristina Capel |
|
dc.contributor.author |
Osuna, Reyes Malavé |
|
dc.contributor.author |
Hernández, Víctor |
|
dc.contributor.author |
Navarrete, Juan T. López |
|
dc.contributor.author |
Sanchez-Carrera, Roel |
|
dc.date.accessioned |
2012-09-24T19:17:30Z |
|
dc.date.issued |
2010 |
|
dc.identifier.citation |
Sánchez-Carrera, Roel S., M. Carmen Ruiz Delgado, Cristina Capel Ferrón, Reyes Malavé Osuna, Victor Hernández, Juan T. López Navarrete, and Alán Aspuru-Guzik. 2010. Optical absorption and emission properties of end-capped oligothienoacenes: a joint theoretical and experimental study. Organic Electronics 11(10): 1701-1712. |
en_US |
dc.identifier.issn |
1566-1199 |
en_US |
dc.identifier.uri |
http://nrs.harvard.edu/urn-3:HUL.InstRepos:9637920 |
|
dc.description.abstract |
The electron–vibration coupling in a family of silyl end-capped oligothienoacenes is investigated on the basis of a joint experimental and theoretical study using UV–vis absorption and emission spectroscopies and density functional theory calculations. Well-resolved vibronic progressions are found in the low-temperature absorption and emission profiles of these silyl-functionalized organic molecules. As the size of the oligomer lengthens a bathochromic shift is observed in the near-UV–vis range, indicative of the extension of the effective π-conjugation. The absorption and emission bands are practically mirror-symmetric. The combination of two normal modes with frequencies of \( \sim 1500 cm^{−1}\) and \(\sim 500 cm^{−1}\) determines the main vibronic progression in absorption and emission for all the series, although for larger oligomers (n = 6, 7, and 8) the presence of low-frequency normal modes (\(\sim100 cm^{−1}\)) is also evident. The spacing of the vibrational features is slightly larger in absorption than in emission; this agrees with the predicted shifting of the C−C stretching modes of the inner-most ring toward the high-frequency region as a result of the reversal of the single–double C−C pattern in the electronic excited-state. Our calculations indicate that the contributions of the end-capping groups to the total relaxation energy of the \(S_0 \rightarrow S_1\) and \(S_1 \rightarrow S_0\) transitions are almost negligible. This result suggest that the vibronic structure and to a large extent the spectral profiles of the silyl end-capped oligothienoacenes are mainly determined by their respective oligothienyl core. |
en_US |
dc.description.sponsorship |
Chemistry and Chemical Biology |
en_US |
dc.language.iso |
en_US |
en_US |
dc.publisher |
Elsevier |
en_US |
dc.relation.isversionof |
http://dx.doi.org/10.1016/j.orgel.2010.07.001 |
en_US |
dash.license |
OAP |
|
dc.subject |
oligothienoacenes |
en_US |
dc.subject |
optical properties |
en_US |
dc.subject |
reorganization energy |
en_US |
dc.subject |
vibronic coupling |
en_US |
dc.subject |
time-dependent density functional calculations |
en_US |
dc.title |
Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study |
en_US |
dc.type |
Journal Article |
en_US |
dc.description.version |
Accepted Manuscript |
en_US |
dc.relation.journal |
Organic Electronics |
en_US |
dash.depositing.author |
Aspuru-Guzik, Alan
|
|
dc.date.available |
2012-09-24T19:17:30Z |
|
Files in this item
This item appears in the following Collection(s)
Show simple item record
Contact administrator regarding this item (to report mistakes or request changes)