3-羟基黄色素母酮激发态质子转移反应的理论研究

A Theoretical Study of Intramolecular Transfer of Excited State Protons 3-Hydroxyflavone

用INDO-SCF-CI方法,研究了3-羟基黄色素母酮分子内激发态质子转移反应的位能面和机理,得到了相应的能垒和荧光移位。认为基态时3-羟基黄色素母酮的异构体是非常不稳定的,其布居可以被忽略。

Using INDO-SCF-Cl methods, we studied the potential energy surface and mechanism of intramolecular transfer of excited state protons of 3-hydroxyflavone and obtained the corresponding energy barrier and the fluorescence shift. Our conclusion is that in ground state, the tautomer is very unstable and its population can be neglected.