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- W2327646988 endingPage "21691" @default.
- W2327646988 startingPage "21682" @default.
- W2327646988 abstract "Perylene diimides and related compounds (naphthalene diimides, anthracene diimides, etc.) are one of the most important classes of organic dyes. Therefore, the prediction and the rationalization of both their transition energies and the particular shape of their absorption and emission spectra is essential to improve their design. Here, we report the simulations of both adiabatic and vibronic signatures of a series of perylene diimide derivatives with a state-of-the-art time-dependent density functional theory (TD-DFT) approach. First, the 0–0 energies have been computed and compared to experimental data. In a second stage, the determination of vibronic shapes has been performed to shed light on the vibrational modes implied in the experimental band topologies. Both anharmonicity and functionnal effects are also discussed. It turns out that theory consistently reproduced 0–0 energies but does not always yield band shapes in perfect match with experiment. In a last stage, new structures are designed, and it is shown that a full push effect is more effective than a push–pull strategy for the present class of molecules." @default.
- W2327646988 created "2016-06-24" @default.
- W2327646988 creator A5020352602 @default.
- W2327646988 creator A5030811161 @default.
- W2327646988 creator A5084995485 @default.
- W2327646988 date "2013-10-14" @default.
- W2327646988 modified "2023-10-01" @default.
- W2327646988 title "Spectral Signatures of Perylene Diimide Derivatives: Insights From Theory" @default.
- W2327646988 cites W1550823101 @default.
- W2327646988 cites W1963613378 @default.
- W2327646988 cites W1968196775 @default.
- W2327646988 cites W1969909246 @default.
- W2327646988 cites W1973368501 @default.
- W2327646988 cites W1977779079 @default.
- W2327646988 cites W1981723616 @default.
- W2327646988 cites W1982356449 @default.
- W2327646988 cites W1984098954 @default.
- W2327646988 cites W1989501433 @default.
- W2327646988 cites W1990774389 @default.
- W2327646988 cites W1993436693 @default.
- W2327646988 cites W1996016850 @default.
- W2327646988 cites W1996986019 @default.
- W2327646988 cites W1997151511 @default.
- W2327646988 cites W2000798385 @default.
- W2327646988 cites W2001586233 @default.
- W2327646988 cites W2005359962 @default.
- W2327646988 cites W2006639782 @default.
- W2327646988 cites W2007788739 @default.
- W2327646988 cites W2008122926 @default.
- W2327646988 cites W2008423326 @default.
- W2327646988 cites W2009425071 @default.
- W2327646988 cites W2010485719 @default.
- W2327646988 cites W2016088184 @default.
- W2327646988 cites W2016302846 @default.
- W2327646988 cites W2020246326 @default.
- W2327646988 cites W2026498919 @default.
- W2327646988 cites W2028772401 @default.
- W2327646988 cites W2029283772 @default.
- W2327646988 cites W2030999642 @default.
- W2327646988 cites W2033936300 @default.
- W2327646988 cites W2035617206 @default.
- W2327646988 cites W2038015897 @default.
- W2327646988 cites W2039133919 @default.
- W2327646988 cites W2039303781 @default.
- W2327646988 cites W2042450744 @default.
- W2327646988 cites W2050302690 @default.
- W2327646988 cites W2051073241 @default.
- W2327646988 cites W2053073303 @default.
- W2327646988 cites W2056967289 @default.
- W2327646988 cites W2058225779 @default.
- W2327646988 cites W2058574018 @default.
- W2327646988 cites W2061048642 @default.
- W2327646988 cites W2064693966 @default.
- W2327646988 cites W2067102775 @default.
- W2327646988 cites W2067812649 @default.
- W2327646988 cites W2069128120 @default.
- W2327646988 cites W2070173636 @default.
- W2327646988 cites W2070215740 @default.
- W2327646988 cites W2070684864 @default.
- W2327646988 cites W2070733188 @default.
- W2327646988 cites W2071052974 @default.
- W2327646988 cites W2073478196 @default.
- W2327646988 cites W2075075275 @default.
- W2327646988 cites W2076049070 @default.
- W2327646988 cites W2076102662 @default.
- W2327646988 cites W2076414894 @default.
- W2327646988 cites W2077590763 @default.
- W2327646988 cites W2086821139 @default.
- W2327646988 cites W2090368846 @default.
- W2327646988 cites W2090988802 @default.
- W2327646988 cites W2091344253 @default.
- W2327646988 cites W2093898784 @default.
- W2327646988 cites W2095251283 @default.
- W2327646988 cites W2095330273 @default.
- W2327646988 cites W2112204416 @default.
- W2327646988 cites W2115936831 @default.
- W2327646988 cites W2116764827 @default.
- W2327646988 cites W2118235225 @default.
- W2327646988 cites W2124063113 @default.
- W2327646988 cites W2128469407 @default.
- W2327646988 cites W2134790027 @default.
- W2327646988 cites W2135161174 @default.
- W2327646988 cites W2139694016 @default.
- W2327646988 cites W2140002597 @default.
- W2327646988 cites W2147966402 @default.
- W2327646988 cites W2150697053 @default.
- W2327646988 cites W2151209751 @default.
- W2327646988 cites W2160665666 @default.
- W2327646988 cites W2163539538 @default.
- W2327646988 cites W2165570610 @default.
- W2327646988 cites W2171871106 @default.
- W2327646988 cites W2172920303 @default.
- W2327646988 cites W2314023052 @default.
- W2327646988 cites W2314564962 @default.
- W2327646988 cites W2321844763 @default.
- W2327646988 cites W2322126407 @default.
- W2327646988 cites W2322341824 @default.
- W2327646988 cites W2323215550 @default.