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- W2001214812 abstract "► ESIPT occurs in Indole-7-Carboxaldehyde in the form of dual fluorescence ( S 1 → S 0 ). ► Two minima in PES for S 1 occurs due to Z ∗ (zwitterion) and N t ∗ (normal) conformers. ► Z ∗ in S 1 is due to proton transfer from acidic (–N–H) to basic (>C O) moiety. ► Electron density shows the existence of ESIPT by π -bond shift from HOMO to LUMO. ► Observed UV–VIS absorption/emission spectra matches with that of computed spectra. Excited state intramolecular proton transfer (ESIPT) has been studied in Indole-7-Carboxaldehyde (I7C). DFT, TDDFT, CIS theories with B3LYP/6-311++G (d, p), etc. basis sets have been used to obtain structural parameters and energies of I7C in ground, excited states for cis ( N c ), trans ( N t ) and zwitterionic ( Z ∗ ) conformers. Photo-physical pathway involving ESIPT from cis ( N c ) to zwitterion ( Z ∗ ) agrees well with the dual fluorescence at 451 and 862 nm obtained from computed results and experimental observations. Potential energy surface scan confirms the existence of ESIPT by asymmetric double minima in the excited state pathway along the Reaction Coordinate –N 15 –H 12 donor." @default.
- W2001214812 created "2016-06-24" @default.
- W2001214812 creator A5006068603 @default.
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- W2001214812 date "2012-10-01" @default.
- W2001214812 modified "2023-09-24" @default.
- W2001214812 title "Role of hydrogen bonding in excited state intramolecular proton transfer of Indole-7-Carboxaldehyde: A theoretical and experimental study" @default.
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- W2001214812 doi "https://doi.org/10.1016/j.cplett.2012.08.004" @default.
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