Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study

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Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study

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Title: Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study
Author: Aspuru-Guzik, Alan; Delgado, Carmen Ruiz; Ferrón, Cristina Capel; Osuna, Reyes Malavé; Hernández, Víctor; Navarrete, Juan T. López; Sanchez-Carrera, Roel

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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.
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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.
Published Version: http://dx.doi.org/10.1016/j.orgel.2010.07.001
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:9637920

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  • FAS Scholarly Articles [7374]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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