EDOT-type materials: Planar but not rigid

B.M. Medina; D. Wasserberg; S.C.J. Meskers; E. Mena-Osteritz; P. Bäuerle; J. Gierschner

doi:10.1021/jp809632z

EDOT-type materials: Planar but not rigid

B.M. Medina, D. Wasserberg, S.C.J. Meskers, E. Mena-Osteritz, P. Bäuerle, J. Gierschner

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Abstract

The geometrical, electronic and optical properties of a,a- quater(3,4-ethylenedioxythiophene) (4EDOT) and a,a-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	13282-13286
Journal	Journal of Physical Chemistry A
Volume	112
Issue number	51
DOIs	https://doi.org/10.1021/jp809632z
Publication status	Published - 2008

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@article{59191f8361a34a08b5d19a7c359840ec,

title = "EDOT-type materials: Planar but not rigid",

abstract = "The geometrical, electronic and optical properties of a,a- quater(3,4-ethylenedioxythiophene) (4EDOT) and a,a-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature. {\textcopyright} 2008 American Chemical Society.",

author = "B.M. Medina and D. Wasserberg and S.C.J. Meskers and E. Mena-Osteritz and P. B{\"a}uerle and J. Gierschner",

year = "2008",

doi = "10.1021/jp809632z",

language = "English",

volume = "112",

pages = "13282--13286",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "51",

}

TY - JOUR

T1 - EDOT-type materials: Planar but not rigid

AU - Medina, B.M.

AU - Wasserberg, D.

AU - Meskers, S.C.J.

AU - Mena-Osteritz, E.

AU - Bäuerle, P.

AU - Gierschner, J.

PY - 2008

Y1 - 2008

N2 - The geometrical, electronic and optical properties of a,a- quater(3,4-ethylenedioxythiophene) (4EDOT) and a,a-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature. © 2008 American Chemical Society.

AB - The geometrical, electronic and optical properties of a,a- quater(3,4-ethylenedioxythiophene) (4EDOT) and a,a-quater(thiophene) (4T) are studied by quantum-chemical calculations; the computed vibronic spectra at low and room temperature (RT) are compared to experiment. Our results suggest that the better resolved RT absorption spectrum of 4EDOT in comparison with 4T is not due to the molecule's rigid nature as commonly assumed but due to very similar out-of-plane modes in the electronic ground and first excited states of 4EDOT, with low frequencies indicative of its rather soft nature. © 2008 American Chemical Society.

U2 - 10.1021/jp809632z

DO - 10.1021/jp809632z

M3 - Article

C2 - 19053561

SN - 1089-5639

VL - 112

SP - 13282

EP - 13286

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 51

ER -

EDOT-type materials: Planar but not rigid

Abstract

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