TY - JOUR
T1 - Excited-state electronic structure of conjugated oligomers and polymers
T2 - A quantum-chemical approach to optical phenomena
AU - Brédas, Jean Luc
AU - Cornil, Jérôme
AU - Beljonne, David
AU - Dos Santos, Donizetti A.
AU - Shuai, Zhigang
PY - 1999
Y1 - 1999
N2 - In this Account, we have conveyed that quantum-chemical calculations can now address in a realistic way the nature of the lowest-lying excited states and the optical properties of conjugated polymer and oligomer chains of large size. Moreover, it has become possible to investigate in depth the impact of interchain interactions, well beyond the approximation of the point-dipole approach and Kasha's model. We are confident that these advances will open the way to the calculation of other important materials properties. For instance, the quantum-chemical investigation of the interactions taking place between chains of different chemical nature should allow one to define the basic features leading to electron - hole separation in the lowest-lying excited state(s) and the design of photovoltaic devices. The better grasp on interchain interactions should also result in the quantum-chemical determination of electron and hole mobilities within well-ordered structures (at least on a semiquantitative basis), thereby providing an access to transport properties.
AB - In this Account, we have conveyed that quantum-chemical calculations can now address in a realistic way the nature of the lowest-lying excited states and the optical properties of conjugated polymer and oligomer chains of large size. Moreover, it has become possible to investigate in depth the impact of interchain interactions, well beyond the approximation of the point-dipole approach and Kasha's model. We are confident that these advances will open the way to the calculation of other important materials properties. For instance, the quantum-chemical investigation of the interactions taking place between chains of different chemical nature should allow one to define the basic features leading to electron - hole separation in the lowest-lying excited state(s) and the design of photovoltaic devices. The better grasp on interchain interactions should also result in the quantum-chemical determination of electron and hole mobilities within well-ordered structures (at least on a semiquantitative basis), thereby providing an access to transport properties.
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U2 - 10.1021/ar9800338
DO - 10.1021/ar9800338
M3 - Review article
AN - SCOPUS:0038743397
SN - 0001-4842
VL - 32
SP - 267
EP - 276
JO - Accounts of Chemical Research
JF - Accounts of Chemical Research
IS - 3
ER -