Quantum yields and potential energy surfaces: a theoretical study

Abstract

Abstract A theoretical study on quantum yields (QYs) of the photochromic cyclization and cycloreversion reactions is presented. It is shown that the thermodynamic relative stability of various energy minima on the ground state is primarily important for the cyclization reactions. On the other hand, the profile of the excited state potential energy surfaces (PESs) and the locations of conical intersections (CI) are important for the cycloreversion reactions. Copyright © 2007 John Wiley & Sons, Ltd.