Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

Y. Saeed; K. Zhao; N. Singh; R. Li; J. E. Anthony; A. Amassian; U. Schwingenschlögl

doi:10.1016/j.cplett.2013.08.023

Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

Y. Saeed, K. Zhao, N. Singh, R. Li, J. E. Anthony, A. Amassian, U. Schwingenschlögl

Chemistry

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish characteristic effects of substituents on the electronic structure and relate those to theoretical optical spectra in order to explain the experimental results and provide a comprehensive picture of the substitution effects. Bands associated to C/Si atoms connecting the functional side group to the pentacene in the (6,13)-positions are the main contributors to the optical transitions. The amplitude of the redshift between the crystals and molecules provides insight in the packing structure.

Original language	English
Pages (from-to)	95-100
Number of pages	6
Journal	Chemical Physics Letters
Volume	585
DOIs	https://doi.org/10.1016/j.cplett.2013.08.023
State	Published - 2013

ASJC Scopus subject areas

Physics and Astronomy (all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2013.08.023

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title = "Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory",

abstract = "The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish characteristic effects of substituents on the electronic structure and relate those to theoretical optical spectra in order to explain the experimental results and provide a comprehensive picture of the substitution effects. Bands associated to C/Si atoms connecting the functional side group to the pentacene in the (6,13)-positions are the main contributors to the optical transitions. The amplitude of the redshift between the crystals and molecules provides insight in the packing structure.",

author = "Y. Saeed and K. Zhao and N. Singh and R. Li and Anthony, {J. E.} and A. Amassian and U. Schwingenschl{\"o}gl",

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doi = "10.1016/j.cplett.2013.08.023",

language = "English",

volume = "585",

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T1 - Influence of substitution on the optical properties of functionalized pentacene monomers and crystals

T2 - Experiment and theory

AU - Saeed, Y.

AU - Zhao, K.

AU - Singh, N.

AU - Li, R.

AU - Anthony, J. E.

AU - Amassian, A.

AU - Schwingenschlögl, U.

PY - 2013

Y1 - 2013

N2 - The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish characteristic effects of substituents on the electronic structure and relate those to theoretical optical spectra in order to explain the experimental results and provide a comprehensive picture of the substitution effects. Bands associated to C/Si atoms connecting the functional side group to the pentacene in the (6,13)-positions are the main contributors to the optical transitions. The amplitude of the redshift between the crystals and molecules provides insight in the packing structure.

AB - The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish characteristic effects of substituents on the electronic structure and relate those to theoretical optical spectra in order to explain the experimental results and provide a comprehensive picture of the substitution effects. Bands associated to C/Si atoms connecting the functional side group to the pentacene in the (6,13)-positions are the main contributors to the optical transitions. The amplitude of the redshift between the crystals and molecules provides insight in the packing structure.

UR - http://www.scopus.com/inward/record.url?scp=84885669626&partnerID=8YFLogxK

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DO - 10.1016/j.cplett.2013.08.023

M3 - Article

AN - SCOPUS:84885669626

VL - 585

SP - 95

EP - 100

ER -

Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

Abstract

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