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Dangling Water Molecules Bridge for ESIPT in Aggregated TMP: A Theoretical Study.

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Excited-state proton transfer in 2-(benzo[d]thiazol-2-yl)-6-methoxyphenol (TMP) aggregates occurs exclusively in water. This aggregation-induced emission is driven by water molecule arrangement, leading to excited-state charge transfer.

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Area of Science:

  • Photochemistry
  • Theoretical Chemistry
  • Supramolecular Chemistry

Background:

  • Recent experiments observed excited-state proton transfer in 2-(benzo[d]thiazol-2-yl)-6-methoxyphenol (TMP) aggregates in water.
  • The aggregation-induced emission (AIE) phenomenon in TMP requires further theoretical elucidation.

Purpose of the Study:

  • To theoretically investigate the mechanism of excited-state proton transfer (ESPT) in TMP aggregates.
  • To understand the role of solvent molecules in the ESPT and AIE of TMP.
  • To confirm experimental findings on TMP's photophysical behavior.

Main Methods:

  • Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations.
  • Explicit inclusion of solvent molecules (water, methanol, DMSO).
  • Analysis of potential energy scans (PES), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and IR frequencies.

Main Results:

  • Both enol and keto forms of the TMP dimer exist in the excited state, exclusively in water.
  • The bridging alignment of water molecules facilitates intermolecular proton transfer in the excited state.
  • Computational results fully confirm experimental emission spectra and validate the AIE phenomenon.

Conclusions:

  • The specific arrangement of water molecules in TMP aggregates is the sole reason for excited-state charge transfer and ESPT.
  • Intermolecular interactions mediated by water molecules are crucial for the observed AIE in TMP.
  • Theoretical findings provide a comprehensive understanding of TMP's photophysical behavior in different solvents.