Journal ArticleDOI
Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin.
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TLDR
A novel mechanism that polar aprotic solvents can contribute to the first-step proton transfer (PT) process in the S1 state, and nonpolar Solvents play important roles in lowering the potential energy barrier of the second-step PT reaction.Abstract:
As the most important component of deep red pigments, alkannin is investigated theoretically in detail based on time-dependent density functional theory (TDDFT) method. Exploring the dual intramolecular hydrogen bonds (O1–H2···O3 and O4–H5···O6) of alkannin, we confirm the O1–H2···O3 may play a more important role in the first excited state than the O4–H5···O6 one. Infrared (IR) vibrational analyses and subsequent charge redistribution also support this viewpoint. Via constructing the S1-state potential energy surface (PES) and searching transition state (TS) structures, we illuminate the excited state double proton transfer (ESDPT) mechanism of alkannin is the stepwise process that can be first launched by the O1–H2···O3 hydrogen bond wire in gas state, acetonitrile (CH3CN) and cyclohexane (CYH) solvents. We present a novel mechanism that polar aprotic solvents can contribute to the first-step proton transfer (PT) process in the S1 state, and nonpolar solvents play important roles in lowering the potenti...read more
Citations
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Exploring and elaborating the novel excited state dynamical behavior of a bisflavonol system
TL;DR: In this article, the dual hydrogen-bonded 1,4-bis-(3-hydroxy-4-oxo-4H-chromen-2-yl)-benzene (bisflavonol) system was investigated in detail.
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Solvent-Polarity-Dependent Excited-State Behavior and Thermally Active Delayed Fluorescence for Triquinolonobenzene
TL;DR: In this article, the triple hydrogen-bonded triquinolonobenzene (TQB) molecule was investigated for its excited-state dynamics and proton transfer mechanism in different solvents.
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The effects of amino group meta- and para-substitution on ESIPT mechanisms of amino 2-(2'-hydroxyphenyl) benzazole derivatives
TL;DR: In this paper, the effects of different -NH2 group positions on the excited-state intramolecular proton transfer (ESIPT) mechanisms and its photophysical properties were investigated by using time-dependent DFT calculations.
Journal ArticleDOI
Effects of solvent polarity on excited state behaviors for the two intramolecular proton-transfer-site 4,4’-(hydrazine-1,2-diylidene-bis(methanylylidene))-bis(3-hydroxybenzoic acid) compound
Jinfeng Zhao,Bing Jin +1 more
TL;DR: Zhang et al. as discussed by the authors showed that nonpolar solvents play a more vital role in enhancing dual hydrogen bonds in S1 state and verified the excited state intramolecular single proton transfer (ESISPT) mechanism for HDBB.
Journal ArticleDOI
Substituent effect on ESIPT mechanisms and photophysical properties of HBT derivatives.
TL;DR: The optimized geometrical configurations and normal mode analyses confirm that the proton transfer processes are more reactive in excited state and the activation energies and rate constants of ESIPT processes are increasingly inactive when substituent group changes from -CN, -CO2Me, -Cl, -Me,-NMe2 to -NO2.
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