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Wenfang Liu, Bingqiang Wang, Caiyun Zhang, Xiaofen Yin and Jian Zhang Theoretical study on a chemosensor for fluoride anion-based on a urea derivative International Journal of Quantum Chemistry 114

Version of Record online: 5 AUG 2013 | DOI: 10.1002/qua.24527

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N-Phenyl-N′-(3-quinolinyl)urea (PQU) is a novel urea-based chemosensor for fluoride anions. Its sensingmechanismcan be clarified by first-principles methods like DFT/TDDFT. The double intermolecular hydrogen bonds in the system strongly influence the deprotonation mechanismthat occurs upon the addition of the F atom, and thus the absorption and emission spectra of this sensor.

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