QUANTUM CHEMICAL INVESTIGATION OF GROUND AND EXCITED INTRAMOLECULAR PROTON TRANSFER IN 2-(3H-INDOL-2-YL) PHENOL

In this explore, the calculation of ground state intramolecular proton transfer (GSIPT) and excited state intramolecular proton transfer (ESIPT) on 2-(3h-indol-2-yl) phenol derivatives was carried out at the PBE1PBE/6-311++G(2d,2p) level of theory. The potential energy surfaces were calculated for ground and excited states. In contrast to the ground state, photoexcitation from S0 state to S1 one induces the operation of the excited-state intramolecular proton transfer process. These compounds exhibit unusually high Stokes shifts fluorescence. The structural parameters, H-bonding energy, absorption and emission bands, emission energies and dipole moment were calculated.