Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo(phenylene vinylene)s

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

doi:10.1016/S0301-0104(97)00242-5

Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo(phenylene vinylene)s

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

^*Corresponding author for this work

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

35 Scopus citations

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)	1-10
Number of pages	10
Journal	Chemical Physics
Volume	227
Issue number	1-2
DOIs	https://doi.org/10.1016/S0301-0104(97)00242-5
State	Published - Feb 1 1998
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0301-0104(97)00242-5

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title = "Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo(phenylene vinylene)s",

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.",

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T1 - Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo(phenylene vinylene)s

AU - Dos Santos, D. A.

AU - Beljonne, D.

AU - Cornil, J.

AU - Brédas, J. L.

PY - 1998/2/1

Y1 - 1998/2/1

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.

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Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo(phenylene vinylene)s

Abstract

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