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- W2945393954 endingPage "83" @default.
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- W2945393954 abstract "Using TDDFT method, modulating mechanism of NH-based excited-state intramolecular proton transfer by electron-withdrawing substituent cyano at the aromatic para-position of four 2-(2′-aminophenyl) benzothiazole compounds have been demonstrated at B3LYP/6-311+G(d, p)/IEFPCM theory level. The scanned potential energy curves reveal that introduction of a strong electron-withdrawing group tosyl at the amino nitrogen can remarkably facilitate the occurrence of the ESIPT reaction, whereas introduction of a weak electron-withdrawing group acetyl at the amino nitrogen or introduction of an electron-withdrawing cyano group on the benzene ring at the para-position with respect to the amino group can contribute to the ESIPT process in certain degree." @default.
- W2945393954 created "2019-05-29" @default.
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- W2945393954 date "2019-09-01" @default.
- W2945393954 modified "2023-10-16" @default.
- W2945393954 title "Modulating mechanism of N H-based excited-state intramolecular proton transfer by electron-withdrawing substituent at aromatic para-position" @default.
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- W2945393954 doi "https://doi.org/10.1016/j.cplett.2019.05.039" @default.
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