A computational investigation on the excited-state intramolecular proton transfer (ESIPT) process in o-Hydroxy analogues of green fluorescent protein chromophore

The intramolecular photo-induced proton transfers in o-Hydroxy analogues of the green fluorescent protein(GFP) chromophore were investigated using TD-DFT method at PBE0/6-311++G(d,p) and M06-2X/6-311++G(d,p)levels of theory in both gas and solution phases. The potential energy surfaces (PESs), at ground (S0) and excited states(S1) along the reaction coordinate (RC = dOH) were assessed. Changes of Structural parameters, absorption andemission bands, vertical excitation and emission energies, oscillator strength, dipole moment and electron density atcritical points in ESIPT process were scrutinized. The results show the photo-physical properties of o-Hydroxyanalogues, of the green fluorescent protein chromophore are dependent on substitution patterns and solvents.

کلیدواژه ها:

GFP ، TD-DFT ، Excitation energy ، ESIPT