Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states

J. Cornil; D. A. Dos Santos; D. Beljonne; J. L. Brédas

doi:10.1117/12.279348

Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states

J. Cornil^*, D. A. Dos Santos, D. Beljonne, J. L. Brédas

^*Corresponding author for this work

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

Abstract

The lowest singlet and triplet excited states in cyano-substituted phenylene vinylene oligomers are characterized by means of configuration interaction calculations. First, the vertical singlet-singlet, S₀ → S₁, singlet-triplet, S₀ → T₁, and triplet-triplet T₁ → T_n, excitation energies are evaluated in oligomers ranging in size from two to five phenylene rings; the spatial extent of the S₁, T₁, and T_n excited states is estimated on the basis of a simple analysis of their wavefunctions. We then pay attention to the lattice distortions taking place in the lowest singlet and triplet excited states of these model oligomers. In each case, the results are compared to those obtained for the corresponding unsubstituted oligo(phenylene vinylene)s. Besides the bathochromic shift associated with the electroactive character of the substituents, an overall localization of the excited state wavefunction is found when going from unsubstituted to cyano-substituted oligomers.

Original language	English (US)
Pages (from-to)	72-81
Number of pages	10
Journal	Proceedings of SPIE - The International Society for Optical Engineering
Volume	3148
DOIs	https://doi.org/10.1117/12.279348
State	Published - 1997
Externally published	Yes
Event	Organic Light-Emitting Materials and Devices - San Diego, CA, United States Duration: Jul 30 1997 → Aug 1 1997

Keywords

Excited states
Geometry relaxation phenomena
Light-emitting diodes
Polyparaphenylene vinylene and derivatives

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Computer Science Applications
Applied Mathematics
Electrical and Electronic Engineering

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10.1117/12.279348

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@article{c089c2b84d2e40169ed3aa71adf703cd,

title = "Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states",

abstract = "The lowest singlet and triplet excited states in cyano-substituted phenylene vinylene oligomers are characterized by means of configuration interaction calculations. First, the vertical singlet-singlet, S0 → S1, singlet-triplet, S0 → T1, and triplet-triplet T1 → Tn, excitation energies are evaluated in oligomers ranging in size from two to five phenylene rings; the spatial extent of the S1, T1, and Tn excited states is estimated on the basis of a simple analysis of their wavefunctions. We then pay attention to the lattice distortions taking place in the lowest singlet and triplet excited states of these model oligomers. In each case, the results are compared to those obtained for the corresponding unsubstituted oligo(phenylene vinylene)s. Besides the bathochromic shift associated with the electroactive character of the substituents, an overall localization of the excited state wavefunction is found when going from unsubstituted to cyano-substituted oligomers.",

keywords = "Excited states, Geometry relaxation phenomena, Light-emitting diodes, Polyparaphenylene vinylene and derivatives",

author = "J. Cornil and {Dos Santos}, {D. A.} and D. Beljonne and Br{\'e}das, {J. L.}",

year = "1997",

doi = "10.1117/12.279348",

language = "English (US)",

volume = "3148",

pages = "72--81",

journal = "Proceedings of SPIE - The International Society for Optical Engineering",

issn = "0277-786X",

publisher = "SPIE",

note = "Organic Light-Emitting Materials and Devices ; Conference date: 30-07-1997 Through 01-08-1997",

}

TY - JOUR

T1 - Cyano-substituted polyparaphenylene vinylene

T2 - Organic Light-Emitting Materials and Devices

AU - Cornil, J.

AU - Dos Santos, D. A.

AU - Beljonne, D.

AU - Brédas, J. L.

PY - 1997

Y1 - 1997

N2 - The lowest singlet and triplet excited states in cyano-substituted phenylene vinylene oligomers are characterized by means of configuration interaction calculations. First, the vertical singlet-singlet, S0 → S1, singlet-triplet, S0 → T1, and triplet-triplet T1 → Tn, excitation energies are evaluated in oligomers ranging in size from two to five phenylene rings; the spatial extent of the S1, T1, and Tn excited states is estimated on the basis of a simple analysis of their wavefunctions. We then pay attention to the lattice distortions taking place in the lowest singlet and triplet excited states of these model oligomers. In each case, the results are compared to those obtained for the corresponding unsubstituted oligo(phenylene vinylene)s. Besides the bathochromic shift associated with the electroactive character of the substituents, an overall localization of the excited state wavefunction is found when going from unsubstituted to cyano-substituted oligomers.

AB - The lowest singlet and triplet excited states in cyano-substituted phenylene vinylene oligomers are characterized by means of configuration interaction calculations. First, the vertical singlet-singlet, S0 → S1, singlet-triplet, S0 → T1, and triplet-triplet T1 → Tn, excitation energies are evaluated in oligomers ranging in size from two to five phenylene rings; the spatial extent of the S1, T1, and Tn excited states is estimated on the basis of a simple analysis of their wavefunctions. We then pay attention to the lattice distortions taking place in the lowest singlet and triplet excited states of these model oligomers. In each case, the results are compared to those obtained for the corresponding unsubstituted oligo(phenylene vinylene)s. Besides the bathochromic shift associated with the electroactive character of the substituents, an overall localization of the excited state wavefunction is found when going from unsubstituted to cyano-substituted oligomers.

KW - Excited states

KW - Geometry relaxation phenomena

KW - Light-emitting diodes

KW - Polyparaphenylene vinylene and derivatives

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U2 - 10.1117/12.279348

DO - 10.1117/12.279348

M3 - Conference article

AN - SCOPUS:0031289489

SN - 0277-786X

VL - 3148

SP - 72

EP - 81

JO - Proceedings of SPIE - The International Society for Optical Engineering

JF - Proceedings of SPIE - The International Society for Optical Engineering

Y2 - 30 July 1997 through 1 August 1997

ER -

Cyano-substituted polyparaphenylene vinylene: Description of the nature of the lowest singlet and triplet excited states

Abstract

Keywords

ASJC Scopus subject areas

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