Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds

M. M. De Souza, Gary Rumbles, I. R. Gould, H. Amer, I. D W Samuel, S. C. Moratti, A. B. Holmes

Research output: Contribution to journal › Article

44 Citations (Scopus)

Abstract

We present a theoretical and experimental investigation of methoxy- and cyano-substituted p-phenylenevinylene model compounds. The compound containing both the alkoxy and cyano substitution exhibits a drop in the quantum yield relative to the singly-substituted alkoxy or alkyl compounds. In addition the emission spectrum loses structure and shifts to the red. Model calculations are performed on the chromophore and ab-initio CIS calculations show that the first excited state HOMO to LUMO transition is delocalised in methoxy-substituted compounds and localised on methoxy- and cyano-substituted compounds.

Original languageEnglish
Pages (from-to)539-543
Number of pages5
JournalSynthetic Metals
Volume111
DOIs
Publication statusPublished - Jun 1 2000

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cyano compounds
alkyl compounds
Commonwealth of Independent States
Quantum yield
Chromophores
Electron transitions
Excited states
chromophores
emission spectra
Substitution reactions
substitutes
shift
excitation
alkoxyl radical

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

Cite this

De Souza, M. M., Rumbles, G., Gould, I. R., Amer, H., Samuel, I. D. W., Moratti, S. C., & Holmes, A. B. (2000). Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds. Synthetic Metals, 111, 539-543. https://doi.org/10.1016/S0379-6779(99)00415-4

Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds. / De Souza, M. M.; Rumbles, Gary; Gould, I. R.; Amer, H.; Samuel, I. D W; Moratti, S. C.; Holmes, A. B.

In: Synthetic Metals, Vol. 111, 01.06.2000, p. 539-543.

Research output: Contribution to journal › Article

De Souza, MM, Rumbles, G, Gould, IR, Amer, H, Samuel, IDW, Moratti, SC & Holmes, AB 2000, 'Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds', Synthetic Metals, vol. 111, pp. 539-543. https://doi.org/10.1016/S0379-6779(99)00415-4
De Souza MM, Rumbles G, Gould IR, Amer H, Samuel IDW, Moratti SC et al. Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds. Synthetic Metals. 2000 Jun 1;111:539-543. https://doi.org/10.1016/S0379-6779(99)00415-4
De Souza, M. M. ; Rumbles, Gary ; Gould, I. R. ; Amer, H. ; Samuel, I. D W ; Moratti, S. C. ; Holmes, A. B. / Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds. In: Synthetic Metals. 2000 ; Vol. 111. pp. 539-543.
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AU - Moratti, S. C.

AU - Holmes, A. B.

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AB - We present a theoretical and experimental investigation of methoxy- and cyano-substituted p-phenylenevinylene model compounds. The compound containing both the alkoxy and cyano substitution exhibits a drop in the quantum yield relative to the singly-substituted alkoxy or alkyl compounds. In addition the emission spectrum loses structure and shifts to the red. Model calculations are performed on the chromophore and ab-initio CIS calculations show that the first excited state HOMO to LUMO transition is delocalised in methoxy-substituted compounds and localised on methoxy- and cyano-substituted compounds.

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