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Calculated energy of the lower lying states and their corresponding electronic character for F-NTF, where @S0(N), @S1(N), @S0(T), and @S1(T) denote the geometry optimized states at S0(N), S1(N), S0(T), and S1(T), respectively. For the transition state (TS) of all title compounds, the S1 geometry of the Franck-Condon transition state and hence barrier cannot be calculated. The results indicate that the potential energy surface along the ESIPT coordinate is nearly barrierless, consistent with the large kPT of ultrafast ESIPT among all studied NTFs.

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