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

Journal Article · Thu Jul 26 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100378a030· OSTI ID:6188954

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

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1. ICoCEA, Bologna (Italy)
2. Universita di Bologna (Italy)
3. IPELP, Padova (Italy)
4. Universita di Ferrara (Italy)

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).

• OSTI ID: 6188954
• Journal Information: Journal of Physical Chemistry; (USA), Vol. 94:15; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

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