Simulation of Excited-State Intramolecular Proton Transfer in [2, 2 -׳ bipyridine]-3, 3 ׳-diol by DFT method

The excited-state intramolecular proton transfer process (ESIPT) has been investigated in theS1 and T1 states of [2, 2′-bipyridyl]-3, 3′-diol using the CIS method. Static investigation ofstationary points has been performed by DFT method. These calculations show that theconcerted diproton transfer in T1 proceeds and diketo (DK) form is stable form in this state.