Excited state intramolecular proton transfer (ESIPT) in the Photoresponsive Prototropic Schiff-Base N′-(2-hydroxybenzylidene)-4-hydroxybenzohydrazide: Computational Modeling Study

In particular, PT path is followed by relaxed scan technique for computing potential energy surface (PES) to identify the transition state and to obtain barrier heights in S0 and S1 states. The photoresponsive H-transfer tautomerism is discussed in terms of different computational parameters including enthalpies and free energies. Both electronic reactivity as well as the thermodynamic stability plays together to facilitate proton transfer in the excited- and ground states of the tautomeric forms.