Abstract
Studies have been made on 4PyPO, which represents a new class of water-soluble dye for quantum electronics. Quantum-chemical calculations indicate the most likely site of proton attachment to 4PyPO and explain the changes in the absorption and fluorescent spectra in acid media. The protonated form of 4PyPO fluoresces in neutral aqueous solution because of the substantial increase in probability of proton attachment in the S1 state. Simulating the solvation in the calculation of the H-bonded complex improves the agreement between the theoretical and experimental results.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 48–52, August, 1987.
We are indebted to V. Ya. Artyukhov for useful discussions.
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Galeeva, A.I., Kuznetsova, R.T., Sinenko, E.G. et al. Theoretical and experimental determination of the physicochemical properties of 2-(4-pyridyl)-5-phenyloxazole (4PyPO). Soviet Physics Journal 30, 685–688 (1987). https://doi.org/10.1007/BF00895944
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DOI: https://doi.org/10.1007/BF00895944