期刊
MACROMOLECULES
卷 46, 期 10, 页码 3879-3886出版社
AMER CHEMICAL SOC
DOI: 10.1021/ma4005023
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资金
- University of Toronto
- NSERC
- CFI
- Ontario Research Fund
- Connaught Foundation
- MaRS Innovation
- DuPont
Density functional theory (DFT) calculations are useful to model orbital energies of conjugated polymers, yet discrepancy between theory and experiment exist Here we evaluate a series of relatively straightforward calculation methods using the standard Gaussian 09 software package. Five calculations were performed on 22 different conjugated polymer model compounds at the B3LYP and CAM-B3LYP levels of theory and results compared with experiment Chain length saturation occurs at approximately 6 and 4 repeat units for homo- and donor-acceptor type conjugated polymers, respectively. The frontier orbital energies are better approximated using B3LYP than CAM-B3LYP, and the HOMO energy can be reasonably correlated with experiment [mean signed error (MSE) = 0.22 eV]. The LUMO energies, however are poorly correlated (MSE = 0.59 eV), and we show that the molecular orbital energy of the triplet state gives a much better estimate of the experimentally determined LUMO level (MSE = -0.13 eV).
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