Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene

Jones, D; Guerra, M; Favaretto, L; Modelli, A; Fabrizio, M; Distefano, G

doi:10.1021/j100378a030

Title: Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene

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Abstract

Ionization energies, attachment energies, and electrochemical reduction potentials of thiophene oligomers (n {le} 5) have been determined experimentally (ultraviolet photoelectron and electron transmission spectroscopies and cyclic voltammetry) and theoretically (ionization and attachment energies by MINDO/3). The geometrical parameters of the most stable conformation of 2,2{prime}-bithienyl have been computed at the ab initio STO-3G level with complete relaxation. A short extrapolation of the energy data to the polymer provided accurate and reliable values for important properties of (gas phase) polythiophene, namely, ionization energy (6.9 eV), valence bandwidth (3.2 eV), electron affinity (0.9-1.1 eV), HOMO-LUMO energy gap (5.9 eV), and {lambda}{sub max} (2.7 eV).

Authors:

Jones, D; Guerra, M; Favaretto, L ^[1]; Modelli, A ^[2]; Fabrizio, M ^[3]; Distefano, G ^[4]

ICoCEA, Bologna (Italy)
Universita di Bologna (Italy)
IPELP, Padova (Italy)
Universita di Ferrara (Italy)

Publication Date:: Thu Jul 26 00:00:00 EDT 1990

OSTI Identifier:: 6188954

Resource Type:: Journal Article

Journal Name:: Journal of Physical Chemistry; (USA)

Additional Journal Information:: Journal Volume: 94:15; Journal ID: ISSN 0022-3654

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ORGANIC POLYMERS; THIOPHENE; ELECTRONIC STRUCTURE; DATA ANALYSIS; EXPERIMENTAL DATA; MEASURING INSTRUMENTS; MEASURING METHODS; POLYMERS; DATA; HETEROCYCLIC COMPOUNDS; INFORMATION; NUMERICAL DATA; ORGANIC COMPOUNDS; ORGANIC SULFUR COMPOUNDS; 400201* - Chemical & Physicochemical Properties

Citation Formats


                    Jones, D, Guerra, M, Favaretto, L, Modelli, A, Fabrizio, M, and Distefano, G. Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene.  United States: N. p., 1990. 
        Web.  doi:10.1021/j100378a030.

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                    Jones, D, Guerra, M, Favaretto, L, Modelli, A, Fabrizio, M, & Distefano, G. Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene.  United States.  https://doi.org/10.1021/j100378a030

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                    Jones, D, Guerra, M, Favaretto, L, Modelli, A, Fabrizio, M, and Distefano, G. 1990.  
        "Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene".  United States.  https://doi.org/10.1021/j100378a030.

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@article{osti_6188954,

  title        = {Determination of the electronic structure of thiophene oligomers and extrapolation to polythiophene},

  author       = {Jones, D and Guerra, M and Favaretto, L and Modelli, A and Fabrizio, M and Distefano, G},

  abstractNote = {Ionization energies, attachment energies, and electrochemical reduction potentials of thiophene oligomers (n {le} 5) have been determined experimentally (ultraviolet photoelectron and electron transmission spectroscopies and cyclic voltammetry) and theoretically (ionization and attachment energies by MINDO/3). The geometrical parameters of the most stable conformation of 2,2{prime}-bithienyl have been computed at the ab initio STO-3G level with complete relaxation. A short extrapolation of the energy data to the polymer provided accurate and reliable values for important properties of (gas phase) polythiophene, namely, ionization energy (6.9 eV), valence bandwidth (3.2 eV), electron affinity (0.9-1.1 eV), HOMO-LUMO energy gap (5.9 eV), and {lambda}{sub max} (2.7 eV).},

  doi          = {10.1021/j100378a030},

  url          = {https://www.osti.gov/biblio/6188954},
  journal      = {Journal of Physical Chemistry; (USA)},

  issn         = {0022-3654},

  number       = ,

  volume       = 94:15,

  place        = {United States},

  year         = {Thu Jul 26 00:00:00 EDT 1990},

  month        = {Thu Jul 26 00:00:00 EDT 1990}

}

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