3-羟基对氧萘酮分子内激发态质子转移反应位能面和机理的研究

The Potential Energy Surface and Mechanism of Intramolecular Excited-State Proton Transfer of 3-Hydroxychromone

用MNDO和INDO-SCF-CI法研究了3-羟基对氧萘酮分子内激发态质子转移反应基态和激发态的位能面,求得相应能垒△E_1、△E_2和荧光移位,并对光化学反应机理进行了探讨.

With the use of MNDO and.INDO-SCF-CI methods, the potential energy surface and the mechanism of intramolecular excited-state proton transfer of 3-hydroxychromone were studied. The corresponding energy barriers and the fluorescence shift were obtained.