Ultrafast Twisting Dynamics of Thioflavin‐T: Spectroscopy of the Twisted Intramolecular Charge‐Transfer State |
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| Authors: | Rajib Ghosh Dr. Dipak K. Palit |
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| Affiliation: | Radiation and Photochemistry Division, Bhabha Atomic Research Centre, Mumbai‐400085 (India) |
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| Abstract: | ![]()
Understanding the excited‐state properties of thioflavin‐T (ThT) has been of immense importance, because of its efficient amyloid‐sensing ability related to neurodegenerative disorders. The excited‐state dynamics of ThT is studied by using sub‐pico‐ and nanosecond time‐resolved transient absorption techniques as well as density functional theory (DFT)/time‐dependent DFT calculations. Barrierless twisting around the central C?C bond between two aromatic moieties is the dominant process that contributes to the ultrafast dynamics of the S1 state. The spectroscopic properties of the intramolecular charge‐transfer state are characterized for the first time. The energetics of the S0 and S1 states has also been correlated with the experimentally observed spectroscopic parameters and structural dynamics. A longer‐lived transient state populated with a very low yield has been characterized as the triplet state. |
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| Keywords: | charge transfer density functional calculations structure– activity relationships time‐resolved spectroscopy transient absorption spectroscopy |
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