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Theoretical investigation of optical properties in oligo(trans‐1,2‐di(2‐thienyl) ethylene)
Author(s) -
Marçal Nei,
Laks Bernardo
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20556
Subject(s) - oligomer , monomer , chemistry , oscillator strength , ethylene , hamiltonian (control theory) , charge density , spectral line , electronic structure , computational chemistry , polymer chemistry , physics , organic chemistry , quantum mechanics , polymer , mathematical optimization , catalysis , mathematics
The electronic structures of poly(trans‐1,2‐di(2‐thienyl)ethylene) (PTE) oligomers were theoretically analyzed following models based on neutral and charged oligomers for 1 < n < 7. Geometrical optimizations were carried out at the semiempirical level using parametric method 3 (PM3). For singly oxidized oligomer, the positive charge is concentrated around two central monomers. For doubly oxidized oligomer, the positive charge is concentrated around four central monomers. The energy of the electronic transitions and their associated oscillator strength values were also calculated for neutral and charged oligomers, so the UV‐vis absorption spectra is presented. The calculations were done using the intermediate neglect of differential overlap Hamiltonian in combination with the single configuration‐interaction technique in order to include correlations effects. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005