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- W2352620002 abstract "The geometrical structures of thioindigo chromophores were studied at the B3LYP/6-31+G level of density functional theory (DFT). Subsequently, the electronic absorption spectrum was calculated using the time-dependent density functional theory (TD-DFT) approach at the same level. The effect of the electron-donating groups on the electronic spectrum was investigated. The result indicated that absorption band of chromophore suffered bathochromic shift when electron-donating capability was increased. In addition, the frontier molecular orbital composition was analysed by natural population analysis (NPA), which indicated that the emission of thioindigo originated from the electronic HOMO-LUMO( π→π *)transitions." @default.
- W2352620002 created "2016-06-24" @default.
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- W2352620002 date "2005-01-01" @default.
- W2352620002 modified "2023-09-24" @default.
- W2352620002 title "DFT Study on Structure and Property for Thioindigo Chromophores" @default.
- W2352620002 hasPublicationYear "2005" @default.
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