Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 26, Pages 7550-7558Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp202277t
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Funding
- Egyptian government
- National Science Foundation [CHE 0911520]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0911520] Funding Source: National Science Foundation
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In a combined study on the photophysics of 2-(2'-hydroxyphenyl)-benzothiazole (HBT) in polar acetonitrile utilizing ultrafast infrared spectroscopy and quantum chemical calculations, we show that a branching of reaction pathways occurs on femtosecond time scales. Apart from the excited-state intramolecular hydrogen transfer (ESIHT) converting electronically excited enol tautomer into the keto tautomer, known to be the dominating mechanism of HBT in nonpolar solvents such as cyclohexane and tetrachloroethene, in acetonitrile solution twisting also occurs around the central C-C bond connecting the hydroxyphenyl and benzothiazole units in both electronically excited enol and keto tautomers. The solvent-induced intramolecular twisting enables efficient internal conversion pathways to both enol and keto tautomers in the electronic ground state. Whereas relaxation to the most stable enol tautomer with twisting angle Theta = 0 degrees implies full ground state recovery, a small fraction of HBT molecules persists as the keto twisting conformer with the twisting angle Theta = 180 degrees for delay times extending beyond 120 ps.
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