Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 299, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2023.122831
Keywords
Hydrogen bonding interaction; Solvent polarity; Charge density difference; Charge reorganization; Excited state double proton transfer
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Inspired by the regulatory luminescence properties of HBT derivatives, this work focuses on investigating the photoinduced excitation behavior of a novel di-proton-transfer type HBT derivative 1-BBTND. The intramolecular double hydrogen bonding interaction and excited state intramolecular double proton transfer (ESDPT) behavior of 1-BBTND are explored in different solvent environments. By constructing potential energy surfaces (PESs) in S0 and S1 states, a new solvent-polarity-dependent stepwise ESDPT mechanism for 1-BBTND fluorophore is proposed.
Inspired by the regulatory luminescence properties of HBT derivatives, in this work, we mainly conduct a detailed theoretical exploration on the photoinduced excitation behavior of a novel di-proton-transfer type HBT derivative 1-bis(benzothiazolyl)naphthalene-diol (1-BBTND). The intramolecular double hydrogen bonding interaction and the excited state intramolecular double proton transfer (ESDPT) behavior of 1-BBTND fluo-rophore are investigated in combination with different polar solvent environments. From the structural changes and charge recombination induced by photoexcitation, we can conclude that strong polar solvent environment promotes the excited state dynamical reaction for 1-BBTND compound. By constructing potential energy surfaces (PESs) in S0 and S1 states, we clarify that 1-BBTND fluorophore should undergo a stepwise ESDPT reaction after photoexcitation. Combined with the size of potential energy barriers along with reaction paths in different solvents, we finally propose a new solvent-polarity-dependent stepwise ESDPT for 1-BBTND fluorophore.
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