TY - JOUR
T1 - EDOT-type materials
T2 - Planar but not rigid
AU - Medina, Begoña Milián
AU - Wasserberg, Dorothee
AU - Meskers, Stefan C.J.
AU - Mena-Osteritz, Elena
AU - Bäuerle, Peter
AU - Gierschner, Johannes
PY - 2008/12/25
Y1 - 2008/12/25
N2 - The geometrical, electronic and optical properties of α,α- quater(3,4-ethylenedioxythiophene) (4EDOT) and α,α-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.
AB - The geometrical, electronic and optical properties of α,α- quater(3,4-ethylenedioxythiophene) (4EDOT) and α,α-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.
UR - http://www.scopus.com/inward/record.url?scp=58149171795&partnerID=8YFLogxK
U2 - 10.1021/jp809632z
DO - 10.1021/jp809632z
M3 - Article
AN - SCOPUS:58149171795
SN - 1089-5639
VL - 112
SP - 13282
EP - 13286
JO - The journal of physical chemistry A
JF - The journal of physical chemistry A
IS - 51
ER -