TY - JOUR
T1 - Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene)
AU - Dkhissi, A.
AU - Louwet, F.
AU - Groenendaal, L.
AU - Beljonne, D.
AU - Lazzaroni, R.
AU - Brédas, J. L.
N1 - Funding Information:
The work in Mons is partly supported by the IWT `DOTCON' project and the Belgian Federal Government Interuniversity Attraction Pole Program (PAI V/3: Chimie supramoléculaire et Catalyse Supramoléculaire). The work at Arizona is partly supported by the National Science Foundation. D.B. and R.L. are Senior Research Fellows of the Belgian National Fund for Scientific Research (FNRS).
PY - 2002/6/27
Y1 - 2002/6/27
N2 - Quantum-chemical calculations are performed to study the geometric and electronic structures of poly(3,4-ethy-lenedioxythiophene) - PEDOT. The relative stability of the two possible structures for PEDOT (aromatic-like and quinoid-like) has been evaluated on oligomers of increasing size. The results obtained on PEDOT are compared to those collected on polythiophene and polyisothianaphthene, i.e., two parent conjugated polymers that are known to posses an aromatic and quinoid ground state, respectively. The vibrational spectra of both forms of PEDOT have also been calculated and compared with recent experimental data. The calculations indicate that the ground state of neutral PEDOT is aromatic-like.
AB - Quantum-chemical calculations are performed to study the geometric and electronic structures of poly(3,4-ethy-lenedioxythiophene) - PEDOT. The relative stability of the two possible structures for PEDOT (aromatic-like and quinoid-like) has been evaluated on oligomers of increasing size. The results obtained on PEDOT are compared to those collected on polythiophene and polyisothianaphthene, i.e., two parent conjugated polymers that are known to posses an aromatic and quinoid ground state, respectively. The vibrational spectra of both forms of PEDOT have also been calculated and compared with recent experimental data. The calculations indicate that the ground state of neutral PEDOT is aromatic-like.
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U2 - 10.1016/S0009-2614(02)00651-6
DO - 10.1016/S0009-2614(02)00651-6
M3 - Article
AN - SCOPUS:0037182975
SN - 0009-2614
VL - 359
SP - 466
EP - 472
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -