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

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

doi:10.1016/S0379-6779(99)00415-4

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

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

National Renewable Energy Laboratory

Research output: Contribution to journal › Conference article › peer-review

43 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 language	English
Pages (from-to)	539-543
Number of pages	5
Journal	Synthetic Metals
Volume	111
DOIs	https://doi.org/10.1016/S0379-6779(99)00415-4
Publication status	Published - Jun 1 2000
Event	2nd International Conference on Electroluminescence of Molecular Materials and Related Phenomena (ICEL-2) - Sheffield, UK Duration: May 15 1999 → May 18 1999

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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title = "Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds",

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.",

author = "{De Souza}, {M. M.} and G. Rumbles and Gould, {I. R.} and H. Amer and Samuel, {I. D.W.} and Moratti, {S. C.} and Holmes, {A. B.}",

note = "Funding Information: M.M.d.S. would like to thank the EPSRC for financial support. Helpful discussions with Dr. S. Marsden are also acknowledged.; 2nd International Conference on Electroluminescence of Molecular Materials and Related Phenomena (ICEL-2) ; Conference date: 15-05-1999 Through 18-05-1999",

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doi = "10.1016/S0379-6779(99)00415-4",

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TY - JOUR

T1 - Theoretical and experimental study of cyano- and alkoxy-substituted phenylenevinylene model compounds

AU - De Souza, M. M.

AU - Rumbles, G.

AU - Gould, I. R.

AU - Amer, H.

AU - Samuel, I. D.W.

AU - Moratti, S. C.

AU - Holmes, A. B.

N1 - Funding Information: M.M.d.S. would like to thank the EPSRC for financial support. Helpful discussions with Dr. S. Marsden are also acknowledged.

PY - 2000/6/1

Y1 - 2000/6/1

N2 - 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.

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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DO - 10.1016/S0379-6779(99)00415-4

M3 - Conference article

AN - SCOPUS:0033719085

VL - 111

SP - 539

EP - 543

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

T2 - 2nd International Conference on Electroluminescence of Molecular Materials and Related Phenomena (ICEL-2)

Y2 - 15 May 1999 through 18 May 1999

ER -

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

Abstract

ASJC Scopus subject areas

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