Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Next Article
Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution
The first ab initio molecular dynamics simulation of a Gd(III)-based contrast agent in explicit aqueous solution at ambient conditions as used in the actual magnetic resonance imaging of human bodies ...

Excited state calculations on fluorene-based polymer blends: Effect of stacking orientation and solvation

J. Chem. Phys. 126, 181101 (2007); doi:10.1063/1.2732341

Published 8 May 2007

You are not logged in to this journal. Log in

John Glenn S. Ramon and Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204 and Center for Materials Chemistry, University of Houston, Houston, Texas 77204
Polyfluorene-based polymer blends have been utilized in the development of optoelectronic devices. The constituent copolymers are chemically designed to facilitate more efficient electron/hole mobility, thereby enhancing control over exciton formation and dissociation. When appropriate pairs of these are blended together, intermolecular charged-particle localizations are induced, leading to significant intermolecular charge-transfer character and luminescence that exhibit some sensitivity to their interfacial orientation. The authors report on a time-dependent density functional theory quantum chemical investigation of the relevant excited states of the polymer blend poly[9,9-dioctylfluorene-co-N-(4-butylphenyl)diphenylamine]/poly(9,9-dioctylfluorene-co-benzothiadiazole. They show that the calculated excited states generally agree with experimental observations although there is a consistent underestimation of the charge-transfer states. Further, they show sensitivity to lateral shifts in interfacial stacking. Finally, solvation with a low dielectric solvent greatly stabilizes the charge-transfer states. ©2007 American Institute of Physics
History: Received 7 March 2007; accepted 28 March 2007; published 8 May 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/181101/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (466 kB) View Cart

EPAPS

KEYWORDS and PACS

Keywords
PACS
  • 61.41.+e
    Structure of polymers, elastomers, and plastics
  • 72.20.Fr
    Low-field transport and mobility; piezoresistance (semiconductors/insulators)
  • 71.35.-y
    Excitons and related phenomena
  • 71.70.-d
    Level splitting and interactions (condensed matter)
  • YEAR: 2007

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (20)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. Cornil, I. Gueli, A. Dkhissi, J. C. Sancho-Garcia, E. Hennebicq, J. P. Calbert, V. Lemaur, D. Beljonne, and J. L. Brédas, J. Chem. Phys. 118, 6615 (2003).
  2. P. Sreearunothai, A. C. Morteani, I. Avilov, J. Cornil, D. Beljonne, R. H. Friend, R. T. Phillips, C. Silva, and L. M. Herz, Phys. Rev. Lett. 96, 117403 (2006).
  3. A. C. Morteani, A. S. Dhoot, J.-S. Kim, C. Silva, N. C. Greenham, C. Murphy, E. Moons, S. Ciná, J. H. Burroughes, and R. H. Friend, Adv. Mater. (Weinheim, Ger.) 15, 1708 (2003).
  4. A. C. Morteani, P. Sreearunothai, L. M. Herz, R. H. Friend, and C. Silva, Phys. Rev. Lett. 92, 247402 (2004).
  5. E. R. Bittner, J. G. S. Ramon, and S. Karabunarliev, J. Chem. Phys. 122, 214719 (2005).
  6. J. G. S. Ramon and E. R. Bittner, J. Phys. Chem. B 110, 21001 (2006).
  7. E. R. Bittner and J. G. S. Ramon, in Quantum Dynamics of Complex Molecular Systems, edited by D. A. Micha and I. Burghardt (Springer, Berlin, 2007), Vol. 83, pp. 57–85.
  8. J. W. Ponder, TINKER, Software tools for molecular design, 4.2 ed., 2004 (http://dasher.wustl.edu/tinker/).
  9. F. Neese, ORCA, An ab initio density functional and semiempirical program package, Version 2.4, Revision 45, Max Planck Institute for Bioinorganic Chemistry, Muelheim, Germany, 2006 (http://www.thch.uni-bonn.de/tc/orca/).
  10. A. Klant and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2 1993, 799.
  11. S. Sinnecker, A. Rajendran, A. Klamt, M. Diedenhofen, and F. Neese, J. Phys. Chem. A 110, 2235 (2006).
  12. B. K. Rao, N. R. Kestner, and J. A. Darsey, Z. Phys. D: At., Mol. Clusters 6, 17 (1987).
  13. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003).
  14. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004).
  15. D. J. Tozer, J. Chem. Phys. 119, 12697 (2003).
  16. R. Gelabert, M. Moreno, and J. M. Lluch, J. Phys. Chem. A 110, 1145 (2006).
  17. A. L. T. Khan, P. Sreearunothai, L. M. Herz, M. J. Banach, and A. Köhler, Phys. Rev. B 69, 085201 (2004).
  18. C. J. Cramer, Essentials of Computational Chemistry (Wiley, New York, 2002).
  19. See EPAPS Document No. E-JCPSA6-126-028716 for the structures (in xyz coordinates) of the model systems, the ORCA input files used, and the tabulated energies and solvent shift contributions for the ten lowest excited states calculated. These documents can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html). [EPAPS]
  20. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics