Abstract
The sensing mechanism of a reported fluorescent sensor based on SiO bond for fluoride was studied by (TD)DFT calculations. The reaction energy of fluoride is calculated to be the lowest among various anions, indicating the high selectivity of this sensor. The structures were confirmed by geometry optimizations and scanning potential-energy curves. This sensor could emit strong fluorescence by its local S1–S0 transition. The phenolate anion would change its structure at the S1 state, decreasing its energy and emitting weak fluorescence, which is resulted by a photoinduced electron transfer process.
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