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- W4229042092 abstract "DFT and TD-DFT calculations were performed to rationalize the link between UV–Visible absorption and emission spectra and the nature and position of a substituent on the heteroaromatic pyrido[2,3,4-kl]acridine skeleton. By studying the variation of electronic density and atomic partial charges between the ground state and the first excited state, we describe here a quantitative protocol to predict the modulation of UV–Visible spectroscopic properties depending on the nature and the position of a substituent." @default.
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- W4229042092 date "2022-07-01" @default.
- W4229042092 modified "2023-09-30" @default.
- W4229042092 title "Predicting the modulation of UV-vis absorption and emission of mono-substituted pyrido[2,3,4-kl]acridines by electronic density variations analysis" @default.
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- W4229042092 doi "https://doi.org/10.1016/j.comptc.2022.113733" @default.
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