Phosphorescence and triplet state energies of oligothiophenes

D. Wasserberg; P. Marsal; S.C.J. Meskers; R.A.J. Janssen; D. Beljonne

doi:10.1021/jp0457085

Phosphorescence and triplet state energies of oligothiophenes

D. Wasserberg, P. Marsal, S.C.J. Meskers, R.A.J. Janssen, D. Beljonne

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Abstract

The phosphorescence spectra of a series of small oligothiophenes (nT, n = 1-3) incorporating a variety of substituents, end cappers, and functional groups have been recorded for the first time using gated detection in combination with nanosecond excitation in frozen solution at 80 K. The vibrationally resolved emission spectra provide accurate estimates of the T1 and S1 levels, and the singlet-triplet energy gap. Theoretical quantum chemical calculations performed at the DFT (B3LYP/6-31G*) level reproduce all experimental trends accurately and provide quantitative description of the S0-T1 energy difference. The geometry relaxation in the excited state shows that the "natural" size of the triplet exciton is about 3-4 thiophene units.

Original language	English
Pages (from-to)	4410-4415
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	10
DOIs	https://doi.org/10.1021/jp0457085
Publication status	Published - 2005

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abstract = "The phosphorescence spectra of a series of small oligothiophenes (nT, n = 1-3) incorporating a variety of substituents, end cappers, and functional groups have been recorded for the first time using gated detection in combination with nanosecond excitation in frozen solution at 80 K. The vibrationally resolved emission spectra provide accurate estimates of the T1 and S1 levels, and the singlet-triplet energy gap. Theoretical quantum chemical calculations performed at the DFT (B3LYP/6-31G*) level reproduce all experimental trends accurately and provide quantitative description of the S0-T1 energy difference. The geometry relaxation in the excited state shows that the {"}natural{"} size of the triplet exciton is about 3-4 thiophene units.",

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doi = "10.1021/jp0457085",

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journal = "Journal of Physical Chemistry B",

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T1 - Phosphorescence and triplet state energies of oligothiophenes

AU - Wasserberg, D.

AU - Marsal, P.

AU - Meskers, S.C.J.

AU - Janssen, R.A.J.

AU - Beljonne, D.

PY - 2005

Y1 - 2005

N2 - The phosphorescence spectra of a series of small oligothiophenes (nT, n = 1-3) incorporating a variety of substituents, end cappers, and functional groups have been recorded for the first time using gated detection in combination with nanosecond excitation in frozen solution at 80 K. The vibrationally resolved emission spectra provide accurate estimates of the T1 and S1 levels, and the singlet-triplet energy gap. Theoretical quantum chemical calculations performed at the DFT (B3LYP/6-31G*) level reproduce all experimental trends accurately and provide quantitative description of the S0-T1 energy difference. The geometry relaxation in the excited state shows that the "natural" size of the triplet exciton is about 3-4 thiophene units.

AB - The phosphorescence spectra of a series of small oligothiophenes (nT, n = 1-3) incorporating a variety of substituents, end cappers, and functional groups have been recorded for the first time using gated detection in combination with nanosecond excitation in frozen solution at 80 K. The vibrationally resolved emission spectra provide accurate estimates of the T1 and S1 levels, and the singlet-triplet energy gap. Theoretical quantum chemical calculations performed at the DFT (B3LYP/6-31G*) level reproduce all experimental trends accurately and provide quantitative description of the S0-T1 energy difference. The geometry relaxation in the excited state shows that the "natural" size of the triplet exciton is about 3-4 thiophene units.

U2 - 10.1021/jp0457085

DO - 10.1021/jp0457085

M3 - Article

SN - 1520-6106

VL - 109

SP - 4410

EP - 4415

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 10

ER -

Phosphorescence and triplet state energies of oligothiophenes

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